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

C17H22N4O2 — CID 171159100

IUPACN-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)c3ccccc3)C2)n(C)n1
InChIInChI=1S/C17H22N4O2/c1-11-18-16(21(2)20-11)13-8-9-15(22)14(10-13)19-17(23)12-6-4-3-5-7-12/h3-7,13-15,22H,8-10H2,1-2H3,(H,19,23)/t13-,14+,15+/m0/s1
InChIKeyVKXHKRMHDHSXQA-RRFJBIMHSA-N
MW314.39 g/mol
LogP1.55
Rot. Bonds3

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

N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide (PubChem CID 171159100) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide
PubChem CID171159100
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide
SMILESCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)c3ccccc3)C2)n(C)n1
InChIInChI=1S/C17H22N4O2/c1-11-18-16(21(2)20-11)13-8-9-15(22)14(10-13)19-17(23)12-6-4-3-5-7-12/h3-7,13-15,22H,8-10H2,1-2H3,(H,19,23)/t13-,14+,15+/m0/s1
InChIKeyVKXHKRMHDHSXQA-RRFJBIMHSA-N
XLogP1.55
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]-3-methylbenzamide
CID 171159109
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
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide
CID 171159064
N-(2-hydroxycyclopropyl)benzamide
CID 175468011
(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]-1-methylpyrazole-4-sulfonamide
CID 171159164
N-[(1R,2R,5S)-2-hydroxy-5-(5-phenyl-2-propan-2-yl-1,2,4-triazol-3-yl)cyclohexyl]acetamide
CID 171158913
N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide
CID 171158969
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
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
N-(2-benzamidocyclobutyl)benzamide
CID 58037122
N-[(1R,2R)-2-hydroxycyclopentyl]benzamide
CID 36691439

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]benzamide?
The IUPAC name of N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide (CID 171159100) is N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide.
What is the SMILES notation for N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide?
The canonical SMILES for N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide is Cc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)c3ccccc3)C2)n(C)n1.
What is the InChIKey of N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide?
The InChIKey is VKXHKRMHDHSXQA-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11-18-16(21(2)20-11)13-8-9-15(22)14(10-13)19-17(23)12-6-4-3-5-7-12/h3-7,13-15,22H,8-10H2,1-2H3,(H,19,23)/t13-,14+,15+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide?
N-[(1R,2R,5S)-5-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-hydroxycyclohexyl]benzamide has a molecular weight of 314.39 g/mol, XLogP of 1.55, 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]benzamide is sourced from PubChem (CID 171159100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).