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

C9H16N4 — CID 64562303

IUPAC2-(4-methyl-1,2,4-triazol-3-yl)azepane
SMILESCn1cnnc1C1CCCCCN1
InChIInChI=1S/C9H16N4/c1-13-7-11-12-9(13)8-5-3-2-4-6-10-8/h7-8,10H,2-6H2,1H3
InChIKeyCPINTJOCGHZIRE-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.02
Rot. Bonds1

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

2-(4-methyl-1,2,4-triazol-3-yl)azepane (PubChem CID 64562303) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-(4-methyl-1,2,4-triazol-3-yl)azepane.

Molecular Properties

Compound Name2-(4-methyl-1,2,4-triazol-3-yl)azepane
PubChem CID64562303
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name2-(4-methyl-1,2,4-triazol-3-yl)azepane
SMILESCn1cnnc1C1CCCCCN1
InChIInChI=1S/C9H16N4/c1-13-7-11-12-9(13)8-5-3-2-4-6-10-8/h7-8,10H,2-6H2,1H3
InChIKeyCPINTJOCGHZIRE-UHFFFAOYSA-N
XLogP1.02
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-methyl-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

2-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 62406028
(2R)-2-(4-propyl-1,2,4-triazol-3-yl)piperidine
CID 94552646
(2R)-2-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
CID 104915223
2-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 62406030
2-(2,5-dimethyl-1,2,4-triazol-3-yl)azepane
CID 64562693
4-(2-methoxyethyl)-3-[(2S)-pyrrolidin-2-yl]-1,2,4-triazole
CID 94554648
(3S,5S)-5-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-ol
CID 104912639
2-(4,5-dimethyl-1,2,4-triazol-3-yl)piperidine;dihydrochloride
CID 154883622
2-(1-methylpyrazol-3-yl)azepane
CID 103729377
4-(2-methylphenyl)-3-pyrrolidin-2-yl-1,2,4-triazole
CID 82473887
3-[(2S,4S)-4-methoxypyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 94552501
(2S)-2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)piperidine
CID 104915219

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,2,4-triazol-3-yl)azepane?
The IUPAC name of 2-(4-methyl-1,2,4-triazol-3-yl)azepane (CID 64562303) is 2-(4-methyl-1,2,4-triazol-3-yl)azepane.
What is the SMILES notation for 2-(4-methyl-1,2,4-triazol-3-yl)azepane?
The canonical SMILES for 2-(4-methyl-1,2,4-triazol-3-yl)azepane is Cn1cnnc1C1CCCCCN1.
What is the InChIKey of 2-(4-methyl-1,2,4-triazol-3-yl)azepane?
The InChIKey is CPINTJOCGHZIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-13-7-11-12-9(13)8-5-3-2-4-6-10-8/h7-8,10H,2-6H2,1H3.
What are the key properties of 2-(4-methyl-1,2,4-triazol-3-yl)azepane?
2-(4-methyl-1,2,4-triazol-3-yl)azepane has a molecular weight of 180.25 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,2,4-triazol-3-yl)azepane is sourced from PubChem (CID 64562303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).