N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide

C20H28N4O2 — CID 171159064

IUPACN-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)CC(C)C)C2)n(-c2ccccc2)n1
InChIInChI=1S/C20H28N4O2/c1-13(2)11-19(26)22-17-12-15(9-10-18(17)25)20-21-14(3)23-24(20)16-7-5-4-6-8-16/h4-8,13,15,17-18,25H,9-12H2,1-3H3,(H,22,26)/t15-,17+,18+/m0/s1
InChIKeyVLXMWZLKIYLIRJ-CGTJXYLNSA-N
MW356.47 g/mol
LogP2.74
Rot. Bonds5

About N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide

N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide (PubChem CID 171159064) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide
PubChem CID171159064
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC NameN-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)CC(C)C)C2)n(-c2ccccc2)n1
InChIInChI=1S/C20H28N4O2/c1-13(2)11-19(26)22-17-12-15(9-10-18(17)25)20-21-14(3)23-24(20)16-7-5-4-6-8-16/h4-8,13,15,17-18,25H,9-12H2,1-3H3,(H,22,26)/t15-,17+,18+/m0/s1
InChIKeyVLXMWZLKIYLIRJ-CGTJXYLNSA-N
XLogP2.74
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
(1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159220
1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea
CID 171159204
(1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol
CID 171159218
(1R,2R,4S)-2-amino-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159060
1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea
CID 171159203
N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide
CID 171159100
1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea
CID 171159214
(1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159233
5-cyclopropyl-N-[1-(4-fluorophenoxy)propan-2-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86881413
1-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea
CID 171158939
(2S)-N-cyclopropyl-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420528

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide?
The IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide (CID 171159064) is N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide.
What is the SMILES notation for N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide?
The canonical SMILES for N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide is Cc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)CC(C)C)C2)n(-c2ccccc2)n1.
What is the InChIKey of N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide?
The InChIKey is VLXMWZLKIYLIRJ-CGTJXYLNSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-13(2)11-19(26)22-17-12-15(9-10-18(17)25)20-21-14(3)23-24(20)16-7-5-4-6-8-16/h4-8,13,15,17-18,25H,9-12H2,1-3H3,(H,22,26)/t15-,17+,18+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide?
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide has a molecular weight of 356.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide is sourced from PubChem (CID 171159064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).