4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride

C55H65ClN10O3 — CID 158237780

IUPAC4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride
SMILESC.Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1.Cc1nc(-c2cc(C(=O)O)c(C)cc2C2CCC2)n[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C27H29N5O.C15H17N3O2.C12H14N2.CH4.ClH/c1-17-14-24(22-4-3-5-22)25(26-29-18(2)30-31-26)15-23(17)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20;1-8-6-12(10-4-3-5-10)13(7-11(8)15(19)20)14-16-9(2)17-18-14;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;;/h6-9,14-15,21-22H,3-5,10-13H2,1-2H3,(H,29,30,31);6-7,10H,3-5H2,1-2H3,(H,19,20)(H,16,17,18);1-4,12,14H,5-8H2;1H4;1H
InChIKeyTUMZSSQBJQGRKY-UHFFFAOYSA-N
MW949.64 g/mol
LogP11.38
Rot. Bonds8

About 4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride

4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride (PubChem CID 158237780) has the molecular formula C55H65ClN10O3 and a molecular weight of 949.64 g/mol. Its IUPAC name is 4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride
PubChem CID158237780
Molecular FormulaC55H65ClN10O3
Molecular Weight949.64 g/mol
Exact Mass948.49
IUPAC Name4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride
SMILESC.Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1.Cc1nc(-c2cc(C(=O)O)c(C)cc2C2CCC2)n[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C27H29N5O.C15H17N3O2.C12H14N2.CH4.ClH/c1-17-14-24(22-4-3-5-22)25(26-29-18(2)30-31-26)15-23(17)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20;1-8-6-12(10-4-3-5-10)13(7-11(8)15(19)20)14-16-9(2)17-18-14;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;;/h6-9,14-15,21-22H,3-5,10-13H2,1-2H3,(H,29,30,31);6-7,10H,3-5H2,1-2H3,(H,19,20)(H,16,17,18);1-4,12,14H,5-8H2;1H4;1H
InChIKeyTUMZSSQBJQGRKY-UHFFFAOYSA-N
XLogP11.38
TPSA200.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.64
LogP ≤ 511.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?
The IUPAC name of 4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride (CID 158237780) is 4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride.
What is the SMILES notation for 4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?
The canonical SMILES for 4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride is C.Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1.Cc1nc(-c2cc(C(=O)O)c(C)cc2C2CCC2)n[nH]1.Cl.N#Cc1ccc(C2CCNCC2)cc1.
What is the InChIKey of 4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?
The InChIKey is TUMZSSQBJQGRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O.C15H17N3O2.C12H14N2.CH4.ClH/c1-17-14-24(22-4-3-5-22)25(26-29-18(2)30-31-26)15-23(17)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20;1-8-6-12(10-4-3-5-10)13(7-11(8)15(19)20)14-16-9(2)17-18-14;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;;/h6-9,14-15,21-22H,3-5,10-13H2,1-2H3,(H,29,30,31);6-7,10H,3-5H2,1-2H3,(H,19,20)(H,16,17,18);1-4,12,14H,5-8H2;1H4;1H.
What are the key properties of 4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride?
4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride has a molecular weight of 949.64 g/mol, XLogP of 11.38, 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-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid;4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;methane;4-piperidin-4-ylbenzonitrile;hydrochloride is sourced from PubChem (CID 158237780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).