3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C11H14N4S — CID 753441

IUPAC3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(CSc2n[nH]c(N)n2)c(C)c1
InChIInChI=1S/C11H14N4S/c1-7-3-4-9(8(2)5-7)6-16-11-13-10(12)14-15-11/h3-5H,6H2,1-2H3,(H3,12,13,14,15)
InChIKeyHDIBNZHESWJWPR-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.30
Rot. Bonds3

About 3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 753441) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID753441
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCc1ccc(CSc2n[nH]c(N)n2)c(C)c1
InChIInChI=1S/C11H14N4S/c1-7-3-4-9(8(2)5-7)6-16-11-13-10(12)14-15-11/h3-5H,6H2,1-2H3,(H3,12,13,14,15)
InChIKeyHDIBNZHESWJWPR-UHFFFAOYSA-N
XLogP2.30
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzylsulfanyl)-4H-1,2,4-triazol-3-amine
CID 737272
3-[(4-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732053
3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine
CID 934858
3-methylbenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 675234
Sbb040972
CID 719019
3-[(2-Methylbenzyl)sulfanyl]-4h-1,2,4-Triazol-4-Amine
CID 731925
3-(naphthylmethylthio)-1H-1,2,4-triazole-5-ylamine
CID 732057
5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 732051
5-{[(4-Tert-butylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 4068684
3-[(2-methylphenyl)methylthio]-1H-1,2,4-triazole
CID 2921228
3-[(3-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732061
5-[(3-phenylpropyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 1644304

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 753441) is 3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is Cc1ccc(CSc2n[nH]c(N)n2)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is HDIBNZHESWJWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-7-3-4-9(8(2)5-7)6-16-11-13-10(12)14-15-11/h3-5H,6H2,1-2H3,(H3,12,13,14,15).
What are the key properties of 3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 234.33 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 753441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).