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

C11H14N4S — CID 18778215

IUPAC5-methyl-N-[(4-methylsulfanylphenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESCSc1ccc(CNc2n[nH]c(C)n2)cc1
InChIInChI=1S/C11H14N4S/c1-8-13-11(15-14-8)12-7-9-3-5-10(16-2)6-4-9/h3-6H,7H2,1-2H3,(H2,12,13,14,15)
InChIKeyRIZCZYJTYRSJDA-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.45
Rot. Bonds4

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

5-methyl-N-[(4-methylsulfanylphenyl)methyl]-1H-1,2,4-triazol-3-amine (PubChem CID 18778215) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 5-methyl-N-[(4-methylsulfanylphenyl)methyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-methyl-N-[(4-methylsulfanylphenyl)methyl]-1H-1,2,4-triazol-3-amine
PubChem CID18778215
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name5-methyl-N-[(4-methylsulfanylphenyl)methyl]-1H-1,2,4-triazol-3-amine
SMILESCSc1ccc(CNc2n[nH]c(C)n2)cc1
InChIInChI=1S/C11H14N4S/c1-8-13-11(15-14-8)12-7-9-3-5-10(16-2)6-4-9/h3-6H,7H2,1-2H3,(H2,12,13,14,15)
InChIKeyRIZCZYJTYRSJDA-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

Mls003115328
CID 318161
3-methyl-N-(4-methylbenzyl)-1H-1,2,4-triazol-5-amine
CID 51051703
3-methyl-N-(3-methylbenzyl)-1H-1,2,4-triazol-5-amine
CID 51370520
3,5-Bis(4-methylthiophenyl)-4H-1,2,4-triazole
CID 10892375
N-(4-methylbenzyl)-3-(thiophen-2-yl)-1H-1,2,4-triazol-5-amine
CID 16478171
N-[(1S)-1-cyclopropylethyl]-5-(3-methylsulfonylphenyl)-1H-1,2,4-triazol-3-amine
CID 164633287
N-(4-fluorobenzyl)-3-(thiophen-2-yl)-1H-1,2,4-triazol-5-amine
CID 16478234
N-benzyl-5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine
CID 121248464
(r,s)-3-(5-Methyl-2h-[1,2,4]triazol-3-yl)-2,5-diphenyl-2,3-dihydro-[1,3,4]thiadiazole
CID 12789944
2-benzyl-5-methyl-1H-1,2,4-triazol-2-ium-3-amine
CID 162403530
N-(2-fluorobenzyl)-3-methyl-1H-1,2,4-triazol-5-amine
CID 51051704
N-(4-fluorobenzyl)-3-methyl-1H-1,2,4-triazol-5-amine
CID 51701435

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(4-methylsulfanylphenyl)methyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-methyl-N-[(4-methylsulfanylphenyl)methyl]-1H-1,2,4-triazol-3-amine (CID 18778215) is 5-methyl-N-[(4-methylsulfanylphenyl)methyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-methyl-N-[(4-methylsulfanylphenyl)methyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-methyl-N-[(4-methylsulfanylphenyl)methyl]-1H-1,2,4-triazol-3-amine is CSc1ccc(CNc2n[nH]c(C)n2)cc1.
What is the InChIKey of 5-methyl-N-[(4-methylsulfanylphenyl)methyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is RIZCZYJTYRSJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-8-13-11(15-14-8)12-7-9-3-5-10(16-2)6-4-9/h3-6H,7H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 5-methyl-N-[(4-methylsulfanylphenyl)methyl]-1H-1,2,4-triazol-3-amine?
5-methyl-N-[(4-methylsulfanylphenyl)methyl]-1H-1,2,4-triazol-3-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 5-methyl-N-[(4-methylsulfanylphenyl)methyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 18778215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).