N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine

C9H16N4S — CID 60761639

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine
SMILESCn1cnnc1CNC1CCSCC1
InChIInChI=1S/C9H16N4S/c1-13-7-11-12-9(13)6-10-8-2-4-14-5-3-8/h7-8,10H,2-6H2,1H3
InChIKeyAUMVSXBUEAUKCX-UHFFFAOYSA-N
MW212.32 g/mol
LogP0.80
Rot. Bonds3

About N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine (PubChem CID 60761639) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine
PubChem CID60761639
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine
SMILESCn1cnnc1CNC1CCSCC1
InChIInChI=1S/C9H16N4S/c1-13-7-11-12-9(13)6-10-8-2-4-14-5-3-8/h7-8,10H,2-6H2,1H3
InChIKeyAUMVSXBUEAUKCX-UHFFFAOYSA-N
XLogP0.80
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-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 N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine (CID 60761639) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine is Cn1cnnc1CNC1CCSCC1.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine?
The InChIKey is AUMVSXBUEAUKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-13-7-11-12-9(13)6-10-8-2-4-14-5-3-8/h7-8,10H,2-6H2,1H3.
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine has a molecular weight of 212.32 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]thian-4-amine is sourced from PubChem (CID 60761639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).