1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine

C105H123N35O5 — CID 157159130

IUPAC1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine
SMILESCC(C)C(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CCCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.COCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.N#CCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.c1ccc(Nc2ncn(-c3ccnc(N4CCCCCC4)c3)n2)cc1
InChIInChI=1S/2C22H27N7O.C21H22N8O.C21H25N7O2.C19H22N6/c1-17(2)21(30)28-12-6-11-27(13-14-28)20-15-19(9-10-23-20)29-16-24-22(26-29)25-18-7-4-3-5-8-18;1-2-7-21(30)28-13-6-12-27(14-15-28)20-16-19(10-11-23-20)29-17-24-22(26-29)25-18-8-4-3-5-9-18;22-9-7-20(30)28-12-4-11-27(13-14-28)19-15-18(8-10-23-19)29-16-24-21(26-29)25-17-5-2-1-3-6-17;1-30-15-20(29)27-11-5-10-26(12-13-27)19-14-18(8-9-22-19)28-16-23-21(25-28)24-17-6-3-2-4-7-17;1-2-7-13-24(12-6-1)18-14-17(10-11-20-18)25-15-21-19(23-25)22-16-8-4-3-5-9-16/h3-5,7-10,15-17H,6,11-14H2,1-2H3,(H,25,26);3-5,8-11,16-17H,2,6-7,12-15H2,1H3,(H,25,26);1-3,5-6,8,10,15-16H,4,7,11-14H2,(H,25,26);2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,24,25);3-5,8-11,14-15H,1-2,6-7,12-13H2,(H,22,23)
InChIKeyAMDXEVXEEDGHBL-UHFFFAOYSA-N
MW1955.38 g/mol
LogP14.58
Rot. Bonds26

About 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine

1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine (PubChem CID 157159130) has the molecular formula C105H123N35O5 and a molecular weight of 1955.38 g/mol. Its IUPAC name is 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine
PubChem CID157159130
Molecular FormulaC105H123N35O5
Molecular Weight1955.38 g/mol
Exact Mass1954.04
IUPAC Name1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine
SMILESCC(C)C(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CCCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.COCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.N#CCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.c1ccc(Nc2ncn(-c3ccnc(N4CCCCCC4)c3)n2)cc1
InChIInChI=1S/2C22H27N7O.C21H22N8O.C21H25N7O2.C19H22N6/c1-17(2)21(30)28-12-6-11-27(13-14-28)20-15-19(9-10-23-20)29-16-24-22(26-29)25-18-7-4-3-5-8-18;1-2-7-21(30)28-13-6-12-27(14-15-28)20-16-19(10-11-23-20)29-17-24-22(26-29)25-18-8-4-3-5-9-18;22-9-7-20(30)28-12-4-11-27(13-14-28)19-15-18(8-10-23-19)29-16-24-21(26-29)25-17-5-2-1-3-6-17;1-30-15-20(29)27-11-5-10-26(12-13-27)19-14-18(8-9-22-19)28-16-23-21(25-28)24-17-6-3-2-4-7-17;1-2-7-13-24(12-6-1)18-14-17(10-11-20-18)25-15-21-19(23-25)22-16-8-4-3-5-9-16/h3-5,7-10,15-17H,6,11-14H2,1-2H3,(H,25,26);3-5,8-11,16-17H,2,6-7,12-15H2,1H3,(H,25,26);1-3,5-6,8,10,15-16H,4,7,11-14H2,(H,25,26);2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,24,25);3-5,8-11,14-15H,1-2,6-7,12-13H2,(H,22,23)
InChIKeyAMDXEVXEEDGHBL-UHFFFAOYSA-N
XLogP14.58
TPSA408.61 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds26
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001955.38
LogP ≤ 514.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Analyze 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine?
The IUPAC name of 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine (CID 157159130) is 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine?
The canonical SMILES for 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine is CC(C)C(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CCCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.COCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.N#CCC(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.c1ccc(Nc2ncn(-c3ccnc(N4CCCCCC4)c3)n2)cc1.
What is the InChIKey of 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine?
The InChIKey is AMDXEVXEEDGHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H27N7O.C21H22N8O.C21H25N7O2.C19H22N6/c1-17(2)21(30)28-12-6-11-27(13-14-28)20-15-19(9-10-23-20)29-16-24-22(26-29)25-18-7-4-3-5-8-18;1-2-7-21(30)28-13-6-12-27(14-15-28)20-16-19(10-11-23-20)29-17-24-22(26-29)25-18-8-4-3-5-9-18;22-9-7-20(30)28-12-4-11-27(13-14-28)19-15-18(8-10-23-19)29-16-24-21(26-29)25-17-5-2-1-3-6-17;1-30-15-20(29)27-11-5-10-26(12-13-27)19-14-18(8-9-22-19)28-16-23-21(25-28)24-17-6-3-2-4-7-17;1-2-7-13-24(12-6-1)18-14-17(10-11-20-18)25-15-21-19(23-25)22-16-8-4-3-5-9-16/h3-5,7-10,15-17H,6,11-14H2,1-2H3,(H,25,26);3-5,8-11,16-17H,2,6-7,12-15H2,1H3,(H,25,26);1-3,5-6,8,10,15-16H,4,7,11-14H2,(H,25,26);2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,24,25);3-5,8-11,14-15H,1-2,6-7,12-13H2,(H,22,23).
What are the key properties of 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine?
1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine has a molecular weight of 1955.38 g/mol, XLogP of 14.58, 26 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methoxyethanone;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one;3-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile;1-[2-(azepan-1-yl)-4-pyridinyl]-N-phenyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 157159130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).