(1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol

C19H26N4O — CID 171159220

IUPAC(1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCC3)C2)n(-c2ccccc2)n1
InChIInChI=1S/C19H26N4O/c1-13-20-19(23(22-13)16-8-3-2-4-9-16)14-10-11-18(24)17(12-14)21-15-6-5-7-15/h2-4,8-9,14-15,17-18,21,24H,5-7,10-12H2,1H3/t14-,17+,18+/m0/s1
InChIKeyGTIRVHATMZNSLC-BMGDILEWSA-N
MW326.44 g/mol
LogP2.71
Rot. Bonds4

About (1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol

(1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol (PubChem CID 171159220) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
PubChem CID171159220
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCC3)C2)n(-c2ccccc2)n1
InChIInChI=1S/C19H26N4O/c1-13-20-19(23(22-13)16-8-3-2-4-9-16)14-10-11-18(24)17(12-14)21-15-6-5-7-15/h2-4,8-9,14-15,17-18,21,24H,5-7,10-12H2,1H3/t14-,17+,18+/m0/s1
InChIKeyGTIRVHATMZNSLC-BMGDILEWSA-N
XLogP2.71
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide
CID 171159064
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-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 171159020
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
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide
CID 171159165
(1R,2R,4S)-2-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159229
N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide
CID 171159100
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-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide
CID 171159172

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
The IUPAC name of (1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol (CID 171159220) is (1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol is Cc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCC3)C2)n(-c2ccccc2)n1.
What is the InChIKey of (1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
The InChIKey is GTIRVHATMZNSLC-BMGDILEWSA-N. The full InChI is InChI=1S/C19H26N4O/c1-13-20-19(23(22-13)16-8-3-2-4-9-16)14-10-11-18(24)17(12-14)21-15-6-5-7-15/h2-4,8-9,14-15,17-18,21,24H,5-7,10-12H2,1H3/t14-,17+,18+/m0/s1.
What are the key properties of (1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol?
(1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol has a molecular weight of 326.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol is sourced from PubChem (CID 171159220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).