1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane

C19H26N4 — CID 131899572

IUPAC1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane
SMILESc1ccc(Cn2nc(C3CC3)nc2CN2CCCCCC2)cc1
InChIInChI=1S/C19H26N4/c1-2-7-13-22(12-6-1)15-18-20-19(17-10-11-17)21-23(18)14-16-8-4-3-5-9-16/h3-5,8-9,17H,1-2,6-7,10-15H2
InChIKeyANCGXGVTTBRCCL-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.58
Rot. Bonds5

About 1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane

1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane (PubChem CID 131899572) has the molecular formula C19H26N4 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane.

Molecular Properties

Compound Name1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane
PubChem CID131899572
Molecular FormulaC19H26N4
Molecular Weight310.44 g/mol
Exact Mass310.22
IUPAC Name1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane
SMILESc1ccc(Cn2nc(C3CC3)nc2CN2CCCCCC2)cc1
InChIInChI=1S/C19H26N4/c1-2-7-13-22(12-6-1)15-18-20-19(17-10-11-17)21-23(18)14-16-8-4-3-5-9-16/h3-5,8-9,17H,1-2,6-7,10-15H2
InChIKeyANCGXGVTTBRCCL-UHFFFAOYSA-N
XLogP3.58
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane 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

1-[2-[5-cyclopropyl-2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]azepan-2-one
CID 131914682
1-benzylazepane
CID 10954328
1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
ethyl 2-benzyl-5-cyclopropyl-1,2,4-triazole-3-carboxylate
CID 166121923
1-benzylpyrrolidine;propane
CID 143692089
3-[[2-benzyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
CID 72906414
1-(1-benzylpiperidin-4-yl)azocane
CID 2846402
2-[5-[(3-cyclohexyl-5-pentyl-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]benzoic acid
CID 19976708
3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-phenylethyl)piperidine
CID 70727688
N-benzyl-1-phenylmethanamine;1-benzylpiperidine
CID 123620397
1-[[2-(3-chloro-2-methylphenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-ethylpiperazine
CID 131893890
2-[4-[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 10001983

Frequently Asked Questions

What is the IUPAC name of 1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane?
The IUPAC name of 1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane (CID 131899572) is 1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane.
What is the SMILES notation for 1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane?
The canonical SMILES for 1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane is c1ccc(Cn2nc(C3CC3)nc2CN2CCCCCC2)cc1.
What is the InChIKey of 1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane?
The InChIKey is ANCGXGVTTBRCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4/c1-2-7-13-22(12-6-1)15-18-20-19(17-10-11-17)21-23(18)14-16-8-4-3-5-9-16/h3-5,8-9,17H,1-2,6-7,10-15H2.
What are the key properties of 1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane?
1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane has a molecular weight of 310.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)methyl]azepane is sourced from PubChem (CID 131899572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).