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

C15H21N5O3S — CID 171159165

IUPACN-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NS(C)(=O)=O)C2)n(-c2cccnc2)n1
InChIInChI=1S/C15H21N5O3S/c1-10-17-15(20(18-10)12-4-3-7-16-9-12)11-5-6-14(21)13(8-11)19-24(2,22)23/h3-4,7,9,11,13-14,19,21H,5-6,8H2,1-2H3/t11-,13+,14+/m0/s1
InChIKeyAAIZHRAFVWZOGG-IACUBPJLSA-N
MW351.43 g/mol
LogP0.52
Rot. Bonds4

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

N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide (PubChem CID 171159165) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide
PubChem CID171159165
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC NameN-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NS(C)(=O)=O)C2)n(-c2cccnc2)n1
InChIInChI=1S/C15H21N5O3S/c1-10-17-15(20(18-10)12-4-3-7-16-9-12)11-5-6-14(21)13(8-11)19-24(2,22)23/h3-4,7,9,11,13-14,19,21H,5-6,8H2,1-2H3/t11-,13+,14+/m0/s1
InChIKeyAAIZHRAFVWZOGG-IACUBPJLSA-N
XLogP0.52
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159233
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
(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-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 171159020
(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
N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]pyrazine-2-carboxamide
CID 171158986
(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-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 171158983
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
1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea
CID 171159214

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide?
The IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide (CID 171159165) is N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide is Cc1nc([C@H]2CC[C@@H](O)[C@H](NS(C)(=O)=O)C2)n(-c2cccnc2)n1.
What is the InChIKey of N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide?
The InChIKey is AAIZHRAFVWZOGG-IACUBPJLSA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-10-17-15(20(18-10)12-4-3-7-16-9-12)11-5-6-14(21)13(8-11)19-24(2,22)23/h3-4,7,9,11,13-14,19,21H,5-6,8H2,1-2H3/t11-,13+,14+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide?
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide has a molecular weight of 351.43 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide is sourced from PubChem (CID 171159165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).