(2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine

C8H16N4 — CID 167047349

IUPAC(2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine
SMILESCC(C)C[C@H](N)Cn1cncn1
InChIInChI=1S/C8H16N4/c1-7(2)3-8(9)4-12-6-10-5-11-12/h5-8H,3-4,9H2,1-2H3/t8-/m0/s1
InChIKeyLACNQDOWUWUBJO-QMMMGPOBSA-N
MW168.24 g/mol
LogP0.65
Rot. Bonds4

About (2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine

(2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine (PubChem CID 167047349) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is (2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine.

Molecular Properties

Compound Name(2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine
PubChem CID167047349
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name(2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine
SMILESCC(C)C[C@H](N)Cn1cncn1
InChIInChI=1S/C8H16N4/c1-7(2)3-8(9)4-12-6-10-5-11-12/h5-8H,3-4,9H2,1-2H3/t8-/m0/s1
InChIKeyLACNQDOWUWUBJO-QMMMGPOBSA-N
XLogP0.65
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine?
The IUPAC name of (2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine (CID 167047349) is (2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine.
What is the SMILES notation for (2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine?
The canonical SMILES for (2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine is CC(C)C[C@H](N)Cn1cncn1.
What is the InChIKey of (2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine?
The InChIKey is LACNQDOWUWUBJO-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H16N4/c1-7(2)3-8(9)4-12-6-10-5-11-12/h5-8H,3-4,9H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine?
(2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine has a molecular weight of 168.24 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-1-(1,2,4-triazol-1-yl)pentan-2-amine is sourced from PubChem (CID 167047349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).