N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide

C18H24N4O2 — CID 171159109

IUPACN-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H]2C[C@@H](c3nc(C)nn3C)CC[C@H]2O)c1
InChIInChI=1S/C18H24N4O2/c1-11-5-4-6-14(9-11)18(24)20-15-10-13(7-8-16(15)23)17-19-12(2)21-22(17)3/h4-6,9,13,15-16,23H,7-8,10H2,1-3H3,(H,20,24)/t13-,15+,16+/m0/s1
InChIKeyVXHVAJKIUMENQG-NUEKZKHPSA-N
MW328.42 g/mol
LogP1.86
Rot. Bonds3

About N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide

N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide (PubChem CID 171159109) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide
PubChem CID171159109
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC NameN-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H]2C[C@@H](c3nc(C)nn3C)CC[C@H]2O)c1
InChIInChI=1S/C18H24N4O2/c1-11-5-4-6-14(9-11)18(24)20-15-10-13(7-8-16(15)23)17-19-12(2)21-22(17)3/h4-6,9,13,15-16,23H,7-8,10H2,1-3H3,(H,20,24)/t13-,15+,16+/m0/s1
InChIKeyVXHVAJKIUMENQG-NUEKZKHPSA-N
XLogP1.86
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide with MolForge

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Related Compounds

N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide
CID 171159100
N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide
CID 171158969
3-methyl-N-[(1R,2R)-2-[(3-methylbenzoyl)amino]cyclohexyl]benzamide
CID 1011123
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 171159073
3-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzamide
CID 848103
N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-1-methylpyrazole-4-sulfonamide
CID 171159164
2-[(3-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64812501
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide
CID 171159064
3-methyl-N-[2-methyl-4-[[(1S,3R)-3-methyl-4-[(3-methylbenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
CID 170027070
N-(azetidin-3-yl)-3-methylbenzamide
CID 66186058
N-cyclooctyl-3-methylbenzamide
CID 966011
N-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide
CID 171159032

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide?
The IUPAC name of N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide (CID 171159109) is N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide?
The canonical SMILES for N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H]2C[C@@H](c3nc(C)nn3C)CC[C@H]2O)c1.
What is the InChIKey of N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide?
The InChIKey is VXHVAJKIUMENQG-NUEKZKHPSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-11-5-4-6-14(9-11)18(24)20-15-10-13(7-8-16(15)23)17-19-12(2)21-22(17)3/h4-6,9,13,15-16,23H,7-8,10H2,1-3H3,(H,20,24)/t13-,15+,16+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide?
N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide has a molecular weight of 328.42 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide is sourced from PubChem (CID 171159109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).