(1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol

C21H31N5O — CID 171159218

IUPAC(1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCN(C)CC3)C2)n(-c2ccccc2)n1
InChIInChI=1S/C21H31N5O/c1-15-22-21(26(24-15)18-6-4-3-5-7-18)16-8-9-20(27)19(14-16)23-17-10-12-25(2)13-11-17/h3-7,16-17,19-20,23,27H,8-14H2,1-2H3/t16-,19+,20+/m0/s1
InChIKeyWEYNCDVTXDAZKJ-PWIZWCRZSA-N
MW369.51 g/mol
LogP2.26
Rot. Bonds4

About (1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol

(1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol (PubChem CID 171159218) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is (1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol
PubChem CID171159218
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name(1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCN(C)CC3)C2)n(-c2ccccc2)n1
InChIInChI=1S/C21H31N5O/c1-15-22-21(26(24-15)18-6-4-3-5-7-18)16-8-9-20(27)19(14-16)23-17-10-12-25(2)13-11-17/h3-7,16-17,19-20,23,27H,8-14H2,1-2H3/t16-,19+,20+/m0/s1
InChIKeyWEYNCDVTXDAZKJ-PWIZWCRZSA-N
XLogP2.26
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2R,4S)-2-(cyclobutylamino)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159220
(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
(1R,2R,4S)-2-amino-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159060
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-[(4,4-difluorocyclohexyl)amino]-4-(2,5-dimethyl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159229
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide
CID 171159165
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-propan-2-ylurea
CID 171159204
(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-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)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol?
The IUPAC name of (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) is (1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for (1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol is Cc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCN(C)CC3)C2)n(-c2ccccc2)n1.
What is the InChIKey of (1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol?
The InChIKey is WEYNCDVTXDAZKJ-PWIZWCRZSA-N. The full InChI is InChI=1S/C21H31N5O/c1-15-22-21(26(24-15)18-6-4-3-5-7-18)16-8-9-20(27)19(14-16)23-17-10-12-25(2)13-11-17/h3-7,16-17,19-20,23,27H,8-14H2,1-2H3/t16-,19+,20+/m0/s1.
What are the key properties of (1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol?
(1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 369.51 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)-2-[(1-methylpiperidin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 171159218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).