4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride

C53H61ClN10O3 — CID 157357695

IUPAC4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride
SMILESC.Cc1cc(C2CCC2)c(-c2ncn[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cc1cc(C2CCC2)c(-c2ncn[nH]2)cc1C(=O)O.Cl.N#Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C26H27N5O.C14H15N3O2.C12H14N2.CH4.ClH/c1-17-13-23(21-3-2-4-21)24(25-28-16-29-30-25)14-22(17)26(32)31-11-9-20(10-12-31)19-7-5-18(15-27)6-8-19;1-8-5-11(9-3-2-4-9)12(6-10(8)14(18)19)13-15-7-16-17-13;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;;/h5-8,13-14,16,20-21H,2-4,9-12H2,1H3,(H,28,29,30);5-7,9H,2-4H2,1H3,(H,18,19)(H,15,16,17);1-4,12,14H,5-8H2;1H4;1H
InChIKeyVSNDSWCIIWEGQM-UHFFFAOYSA-N
MW921.59 g/mol
LogP10.77
Rot. Bonds8

About 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride

4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride (PubChem CID 157357695) has the molecular formula C53H61ClN10O3 and a molecular weight of 921.59 g/mol. Its IUPAC name is 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride
PubChem CID157357695
Molecular FormulaC53H61ClN10O3
Molecular Weight921.59 g/mol
Exact Mass920.46
IUPAC Name4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride
SMILESC.Cc1cc(C2CCC2)c(-c2ncn[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cc1cc(C2CCC2)c(-c2ncn[nH]2)cc1C(=O)O.Cl.N#Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C26H27N5O.C14H15N3O2.C12H14N2.CH4.ClH/c1-17-13-23(21-3-2-4-21)24(25-28-16-29-30-25)14-22(17)26(32)31-11-9-20(10-12-31)19-7-5-18(15-27)6-8-19;1-8-5-11(9-3-2-4-9)12(6-10(8)14(18)19)13-15-7-16-17-13;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;;/h5-8,13-14,16,20-21H,2-4,9-12H2,1H3,(H,28,29,30);5-7,9H,2-4H2,1H3,(H,18,19)(H,15,16,17);1-4,12,14H,5-8H2;1H4;1H
InChIKeyVSNDSWCIIWEGQM-UHFFFAOYSA-N
XLogP10.77
TPSA200.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.59
LogP ≤ 510.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?
The IUPAC name of 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride (CID 157357695) is 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride.
What is the SMILES notation for 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?
The canonical SMILES for 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride is C.Cc1cc(C2CCC2)c(-c2ncn[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.Cc1cc(C2CCC2)c(-c2ncn[nH]2)cc1C(=O)O.Cl.N#Cc1ccc(C2CCNCC2)cc1.
What is the InChIKey of 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?
The InChIKey is VSNDSWCIIWEGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O.C14H15N3O2.C12H14N2.CH4.ClH/c1-17-13-23(21-3-2-4-21)24(25-28-16-29-30-25)14-22(17)26(32)31-11-9-20(10-12-31)19-7-5-18(15-27)6-8-19;1-8-5-11(9-3-2-4-9)12(6-10(8)14(18)19)13-15-7-16-17-13;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;;/h5-8,13-14,16,20-21H,2-4,9-12H2,1H3,(H,28,29,30);5-7,9H,2-4H2,1H3,(H,18,19)(H,15,16,17);1-4,12,14H,5-8H2;1H4;1H.
What are the key properties of 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?
4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride has a molecular weight of 921.59 g/mol, XLogP of 10.77, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 157357695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).