4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride

C19H28ClN5O2 — CID 155939017

IUPAC4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride
SMILESCCCCn1nc(-c2ccc(C(N)=O)cc2)nc1[C@H]1CC[C@@H](O)[C@H](N)C1.Cl
InChIInChI=1S/C19H27N5O2.ClH/c1-2-3-10-24-19(14-8-9-16(25)15(20)11-14)22-18(23-24)13-6-4-12(5-7-13)17(21)26;/h4-7,14-16,25H,2-3,8-11,20H2,1H3,(H2,21,26);1H/t14-,15+,16+;/m0./s1
InChIKeyIPPVHSUVRBQROU-FUQNERGOSA-N
MW393.92 g/mol
LogP2.22
Rot. Bonds6

About 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride

4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride (PubChem CID 155939017) has the molecular formula C19H28ClN5O2 and a molecular weight of 393.92 g/mol. Its IUPAC name is 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride
PubChem CID155939017
Molecular FormulaC19H28ClN5O2
Molecular Weight393.92 g/mol
Exact Mass393.19
IUPAC Name4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride
SMILESCCCCn1nc(-c2ccc(C(N)=O)cc2)nc1[C@H]1CC[C@@H](O)[C@H](N)C1.Cl
InChIInChI=1S/C19H27N5O2.ClH/c1-2-3-10-24-19(14-8-9-16(25)15(20)11-14)22-18(23-24)13-6-4-12(5-7-13)17(21)26;/h4-7,14-16,25H,2-3,8-11,20H2,1H3,(H2,21,26);1H/t14-,15+,16+;/m0./s1
InChIKeyIPPVHSUVRBQROU-FUQNERGOSA-N
XLogP2.22
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride with MolForge

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Related Compounds

4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide
CID 155499039
4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide
CID 155504096
(1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine
CID 155505263
1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 167910244
3-[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]cyclopentan-1-amine
CID 156604052
4-[5-(5-methylpyrazin-2-yl)-1-propyl-1,2,4-triazol-3-yl]benzamide
CID 72895143
(1S,2S,4S)-2-amino-4-[2-[(3,4-dimethoxyphenyl)methyl]-5-phenyl-1,2,4-triazol-3-yl]cyclopentan-1-ol
CID 155496067
4-[1-benzyl-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2,4-triazol-3-yl]benzamide
CID 154565021
2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide
CID 155507538
4-[1-cyclohexyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]benzamide
CID 72902869
2-[1-butyl-5-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]acetamide
CID 97456838
(1S,2S,4S)-2-methoxy-4-[5-phenyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine;hydrochloride
CID 155940957

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride?
The IUPAC name of 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride (CID 155939017) is 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride?
The canonical SMILES for 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride is CCCCn1nc(-c2ccc(C(N)=O)cc2)nc1[C@H]1CC[C@@H](O)[C@H](N)C1.Cl.
What is the InChIKey of 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride?
The InChIKey is IPPVHSUVRBQROU-FUQNERGOSA-N. The full InChI is InChI=1S/C19H27N5O2.ClH/c1-2-3-10-24-19(14-8-9-16(25)15(20)11-14)22-18(23-24)13-6-4-12(5-7-13)17(21)26;/h4-7,14-16,25H,2-3,8-11,20H2,1H3,(H2,21,26);1H/t14-,15+,16+;/m0./s1.
What are the key properties of 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride?
4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride has a molecular weight of 393.92 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride is sourced from PubChem (CID 155939017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).