5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine

C13H18N4S — CID 55179525

IUPAC5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCc1ccccc1CSc1nnc(N)n1C(C)C
InChIInChI=1S/C13H18N4S/c1-9(2)17-12(14)15-16-13(17)18-8-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H2,14,15)
InChIKeyBLTBEDJXWKFUJX-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.04
Rot. Bonds4

About 5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine

5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 55179525) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID55179525
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCc1ccccc1CSc1nnc(N)n1C(C)C
InChIInChI=1S/C13H18N4S/c1-9(2)17-12(14)15-16-13(17)18-8-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H2,14,15)
InChIKeyBLTBEDJXWKFUJX-UHFFFAOYSA-N
XLogP3.04
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine 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

5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 63090805
5-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 115608868
4-[(5-amino-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-fluorobenzamide
CID 63095408
5-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 55179720
4-propan-2-yl-5-propylsulfanyl-1,2,4-triazol-3-amine
CID 63095762
5-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
CID 66364362
5-[(6-ethoxy-2-pyridinyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
CID 84600812
4-propan-2-yl-5-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-amine
CID 66153258
3-[(2-chlorophenyl)methylsulfanyl]-4,5-di(propan-2-yl)-1,2,4-triazole
CID 19717350
4-propan-2-yl-5-(pyrazin-2-ylmethylsulfanyl)-1,2,4-triazol-3-amine
CID 63096477
3-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 43303257
2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 46305995

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (CID 55179525) is 5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is Cc1ccccc1CSc1nnc(N)n1C(C)C.
What is the InChIKey of 5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is BLTBEDJXWKFUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-9(2)17-12(14)15-16-13(17)18-8-11-7-5-4-6-10(11)3/h4-7,9H,8H2,1-3H3,(H2,14,15).
What are the key properties of 5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 262.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 55179525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).