3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride

C21H24ClN5O — CID 119735328

IUPAC3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NC1CCCC(C(=O)Nc2ccccc2-c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C21H23N5O.ClH/c22-16-10-6-9-15(13-16)21(27)23-18-12-5-4-11-17(18)20-24-19(25-26-20)14-7-2-1-3-8-14;/h1-5,7-8,11-12,15-16H,6,9-10,13,22H2,(H,23,27)(H,24,25,26);1H
InChIKeyTXWSTVNYLUGFEV-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.02
Rot. Bonds4

About 3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride

3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 119735328) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID119735328
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCl.NC1CCCC(C(=O)Nc2ccccc2-c2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C21H23N5O.ClH/c22-16-10-6-9-15(13-16)21(27)23-18-12-5-4-11-17(18)20-24-19(25-26-20)14-7-2-1-3-8-14;/h1-5,7-8,11-12,15-16H,6,9-10,13,22H2,(H,23,27)(H,24,25,26);1H
InChIKeyTXWSTVNYLUGFEV-UHFFFAOYSA-N
XLogP4.02
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (CID 119735328) is 3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is Cl.NC1CCCC(C(=O)Nc2ccccc2-c2nc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of 3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is TXWSTVNYLUGFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.ClH/c22-16-10-6-9-15(13-16)21(27)23-18-12-5-4-11-17(18)20-24-19(25-26-20)14-7-2-1-3-8-14;/h1-5,7-8,11-12,15-16H,6,9-10,13,22H2,(H,23,27)(H,24,25,26);1H.
What are the key properties of 3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?
3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 397.91 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 119735328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).