2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride

C24H29ClN4O3 — CID 67769902

IUPAC2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride
SMILESCCCCCCC(C(=O)O)n1cnc(C(=O)NC(c2ccccc2)c2ccccc2)n1.Cl
InChIInChI=1S/C24H28N4O3.ClH/c1-2-3-4-11-16-20(24(30)31)28-17-25-22(27-28)23(29)26-21(18-12-7-5-8-13-18)19-14-9-6-10-15-19;/h5-10,12-15,17,20-21H,2-4,11,16H2,1H3,(H,26,29)(H,30,31);1H
InChIKeyQNULKLCWYYECIV-UHFFFAOYSA-N
MW456.97 g/mol
LogP4.82
Rot. Bonds11

About 2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride

2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride (PubChem CID 67769902) has the molecular formula C24H29ClN4O3 and a molecular weight of 456.97 g/mol. Its IUPAC name is 2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride
PubChem CID67769902
Molecular FormulaC24H29ClN4O3
Molecular Weight456.97 g/mol
Exact Mass456.19
IUPAC Name2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride
SMILESCCCCCCC(C(=O)O)n1cnc(C(=O)NC(c2ccccc2)c2ccccc2)n1.Cl
InChIInChI=1S/C24H28N4O3.ClH/c1-2-3-4-11-16-20(24(30)31)28-17-25-22(27-28)23(29)26-21(18-12-7-5-8-13-18)19-14-9-6-10-15-19;/h5-10,12-15,17,20-21H,2-4,11,16H2,1H3,(H,26,29)(H,30,31);1H
InChIKeyQNULKLCWYYECIV-UHFFFAOYSA-N
XLogP4.82
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzhydryl-1-(1-cyanoheptyl)imidazole-4-carboxamide
CID 23373489
1-benzhydryl-3-octadecylurea
CID 142646590
2-(3-methyl-6-oxopyridazin-1-yl)heptanoic acid
CID 121015695
1-phenyloctylcarbamic acid
CID 90271204
1-phenylnonylcarbamic acid
CID 67252081
3-benzhydryl-1,1-dibutylurea
CID 108867480
2-[4-[[2-(carboxymethyl)benzoyl]amino]imidazol-1-yl]octanoic acid;hydrate
CID 67769947
1-phenylhexylcarbamic acid
CID 21477897
methyl 3-phenylundecanoate
CID 608715
N-benzhydryl-2,5-dimethylpyrazole-3-carboxamide
CID 87023695
(1R)-1-phenyloctan-1-ol
CID 12794259
N-[[2,6-dihydroxy-4-(3-methyloctan-2-yl)phenyl]-phenylmethyl]acetamide
CID 54156421

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride?
The IUPAC name of 2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride (CID 67769902) is 2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride.
What is the SMILES notation for 2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride?
The canonical SMILES for 2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride is CCCCCCC(C(=O)O)n1cnc(C(=O)NC(c2ccccc2)c2ccccc2)n1.Cl.
What is the InChIKey of 2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride?
The InChIKey is QNULKLCWYYECIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3.ClH/c1-2-3-4-11-16-20(24(30)31)28-17-25-22(27-28)23(29)26-21(18-12-7-5-8-13-18)19-14-9-6-10-15-19;/h5-10,12-15,17,20-21H,2-4,11,16H2,1H3,(H,26,29)(H,30,31);1H.
What are the key properties of 2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride?
2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride has a molecular weight of 456.97 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzhydrylcarbamoyl)-1,2,4-triazol-1-yl]octanoic acid;hydrochloride is sourced from PubChem (CID 67769902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).