N-[(4-methylphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine

C11H14N4S — CID 834426

IUPACN-[(4-methylphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine
SMILESCSc1n[nH]c(NCc2ccc(C)cc2)n1
InChIInChI=1S/C11H14N4S/c1-8-3-5-9(6-4-8)7-12-10-13-11(16-2)15-14-10/h3-6H,7H2,1-2H3,(H2,12,13,14,15)
InChIKeyWSNIJXFCRBNQTJ-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.45
Rot. Bonds4

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

N-[(4-methylphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine (PubChem CID 834426) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine
PubChem CID834426
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC NameN-[(4-methylphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine
SMILESCSc1n[nH]c(NCc2ccc(C)cc2)n1
InChIInChI=1S/C11H14N4S/c1-8-3-5-9(6-4-8)7-12-10-13-11(16-2)15-14-10/h3-6H,7H2,1-2H3,(H2,12,13,14,15)
InChIKeyWSNIJXFCRBNQTJ-UHFFFAOYSA-N
XLogP2.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1H-1,2,4-Triazol-3-amine, 5-(methylthio)-N-(phenylmethyl)-
CID 834424
N-(4-chlorobenzyl)-N-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]amine
CID 834427
N-benzyl-1H-1,2,4-triazol-5-amine
CID 313645
2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(4-methylbenzyl)acetamide
CID 2410712
1H-1,2,4-Triazole-3,5-diamine, N-[(4-fluorophenyl)methyl]-
CID 6491997
3-{4-[(4-Methylphenyl)methyl]piperazin-1-yl}-1H-1,2,4-triazol-5-amine
CID 13267632
1-Benzyl-5-(methylsulfanyl)-1H-1,2,4-triazol-3-amine
CID 15578942
N5-[(4-Methylphenyl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 6491995
3-methyl-N-(4-methylbenzyl)-1H-1,2,4-triazol-5-amine
CID 51051703
4H-1,2,4-Triazol-3-amine, 5-(methylthio)-4-(phenylmethyl)-
CID 1649305
2-Benzyl-5-methylsulfanyl-2H-[1,2,4]triazol-3-ylamine
CID 15578941
N5-Benzyl-1H-1,2,4-triazole-3,5-diamine
CID 13789745

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine (CID 834426) is N-[(4-methylphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine is CSc1n[nH]c(NCc2ccc(C)cc2)n1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
The InChIKey is WSNIJXFCRBNQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-8-3-5-9(6-4-8)7-12-10-13-11(16-2)15-14-10/h3-6H,7H2,1-2H3,(H2,12,13,14,15).
What are the key properties of N-[(4-methylphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
N-[(4-methylphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine has a molecular weight of 234.33 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 834426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).