2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane

C15H20N4 — CID 64562107

IUPAC2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane
SMILESCc1nnc(C2CCCCCN2)n1-c1ccccc1
InChIInChI=1S/C15H20N4/c1-12-17-18-15(14-10-6-3-7-11-16-14)19(12)13-8-4-2-5-9-13/h2,4-5,8-9,14,16H,3,6-7,10-11H2,1H3
InChIKeyHBWYMNMAWXXZEE-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.78
Rot. Bonds2

About 2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane

2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane (PubChem CID 64562107) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane.

Molecular Properties

Compound Name2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane
PubChem CID64562107
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane
SMILESCc1nnc(C2CCCCCN2)n1-c1ccccc1
InChIInChI=1S/C15H20N4/c1-12-17-18-15(14-10-6-3-7-11-16-14)19(12)13-8-4-2-5-9-13/h2,4-5,8-9,14,16H,3,6-7,10-11H2,1H3
InChIKeyHBWYMNMAWXXZEE-UHFFFAOYSA-N
XLogP2.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)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

(2S)-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)piperidine
CID 104915219
2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)azepane
CID 64561912
2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)cyclohexan-1-amine
CID 64815657
2-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride
CID 154883622
(2S)-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)piperidine
CID 104915216
3-piperidin-2-yl-[1,2,4]triazolo[4,3-a]pyridine
CID 24711632
2-(4-methyl-1,2,4-triazol-3-yl)azepane
CID 64562303
6-phenyl-3-[(2S)-piperidin-2-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 99982435
4-(3-methylphenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81479889
(2S)-2-phenylpiperidine
CID 10997356
3-(4-methylphenyl)-2-piperidin-2-ylimidazo[4,5-b]pyridine
CID 117163089
2-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 62406028

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane?
The IUPAC name of 2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane (CID 64562107) is 2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane.
What is the SMILES notation for 2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane?
The canonical SMILES for 2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane is Cc1nnc(C2CCCCCN2)n1-c1ccccc1.
What is the InChIKey of 2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane?
The InChIKey is HBWYMNMAWXXZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-12-17-18-15(14-10-6-3-7-11-16-14)19(12)13-8-4-2-5-9-13/h2,4-5,8-9,14,16H,3,6-7,10-11H2,1H3.
What are the key properties of 2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane?
2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane has a molecular weight of 256.35 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)azepane is sourced from PubChem (CID 64562107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).