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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

C88H108N28O5 — CID 161383708

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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CC(C)CC(=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
InChIInChI=1S/C23H29N7O.2C22H27N7O.C21H25N7O2/c1-18(2)15-22(31)29-12-6-11-28(13-14-29)21-16-20(9-10-24-21)30-17-25-23(27-30)26-19-7-4-3-5-8-19;1-17(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;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/h3-5,7-10,16-18H,6,11-15H2,1-2H3,(H,26,27);3-5,7-10,15-17H,6,11-14H2,1-2H3,(H,25,26);3-5,8-11,16-17H,2,6-7,12-15H2,1H3,(H,25,26);2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,24,25)
InChIKeyVSBBTDOAMFWWRH-UHFFFAOYSA-N
MW1638.02 g/mol
LogP11.93
Rot. Bonds23

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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one

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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 161383708) has the molecular formula C88H108N28O5 and a molecular weight of 1638.02 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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.

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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID161383708
Molecular FormulaC88H108N28O5
Molecular Weight1638.02 g/mol
Exact Mass1636.91
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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CC(C)CC(=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
InChIInChI=1S/C23H29N7O.2C22H27N7O.C21H25N7O2/c1-18(2)15-22(31)29-12-6-11-28(13-14-29)21-16-20(9-10-24-21)30-17-25-23(27-30)26-19-7-4-3-5-8-19;1-17(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;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/h3-5,7-10,16-18H,6,11-15H2,1-2H3,(H,26,27);3-5,7-10,15-17H,6,11-14H2,1-2H3,(H,25,26);3-5,8-11,16-17H,2,6-7,12-15H2,1H3,(H,25,26);2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,24,25)
InChIKeyVSBBTDOAMFWWRH-UHFFFAOYSA-N
XLogP11.93
TPSA325.95 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds23
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001638.02
LogP ≤ 511.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one 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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 161383708) 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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one.
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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCCN(c2cc(-n3cnc(Nc4ccccc4)n3)ccn2)CC1.CC(C)CC(=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.
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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is VSBBTDOAMFWWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O.2C22H27N7O.C21H25N7O2/c1-18(2)15-22(31)29-12-6-11-28(13-14-29)21-16-20(9-10-24-21)30-17-25-23(27-30)26-19-7-4-3-5-8-19;1-17(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;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/h3-5,7-10,16-18H,6,11-15H2,1-2H3,(H,26,27);3-5,7-10,15-17H,6,11-14H2,1-2H3,(H,25,26);3-5,8-11,16-17H,2,6-7,12-15H2,1H3,(H,25,26);2-4,6-9,14,16H,5,10-13,15H2,1H3,(H,24,25).
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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one?
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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 1638.02 g/mol, XLogP of 11.93, 23 rotatable bonds, 4 hydrogen bond donors, and 29 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]-3-methylbutan-1-one;1-[4-[4-(3-anilino-1,2,4-triazol-1-yl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 161383708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).