cis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide

C17H23N5O2 — CID 72905321

IUPACcis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCCC[C@@H]1c1nc(-c2ccncc2)nn1CCO
InChIInChI=1S/C17H23N5O2/c1-18-17(24)14-5-3-2-4-13(14)16-20-15(21-22(16)10-11-23)12-6-8-19-9-7-12/h6-9,13-14,23H,2-5,10-11H2,1H3,(H,18,24)/t13-,14+/m0/s1
InChIKeyZNPUUYGVHHQZTI-UONOGXRCSA-N
MW329.40 g/mol
LogP1.35
Rot. Bonds5

About cis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide

cis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide (PubChem CID 72905321) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is cis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide
PubChem CID72905321
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Namecis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)[C@@H]1CCCC[C@@H]1c1nc(-c2ccncc2)nn1CCO
InChIInChI=1S/C17H23N5O2/c1-18-17(24)14-5-3-2-4-13(14)16-20-15(21-22(16)10-11-23)12-6-8-19-9-7-12/h6-9,13-14,23H,2-5,10-11H2,1H3,(H,18,24)/t13-,14+/m0/s1
InChIKeyZNPUUYGVHHQZTI-UONOGXRCSA-N
XLogP1.35
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide (CID 72905321) is cis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide is CNC(=O)[C@@H]1CCCC[C@@H]1c1nc(-c2ccncc2)nn1CCO.
What is the InChIKey of cis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is ZNPUUYGVHHQZTI-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-18-17(24)14-5-3-2-4-13(14)16-20-15(21-22(16)10-11-23)12-6-8-19-9-7-12/h6-9,13-14,23H,2-5,10-11H2,1H3,(H,18,24)/t13-,14+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide?
cis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[2-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 72905321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).