4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

C11H13N3S — CID 6465462

IUPAC4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(CSc2nncn2C)c1
InChIInChI=1S/C11H13N3S/c1-9-4-3-5-10(6-9)7-15-11-13-12-8-14(11)2/h3-6,8H,7H2,1-2H3
InChIKeyNNAFHVSSBUZZHX-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.42
Rot. Bonds3

About 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 6465462) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID6465462
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCc1cccc(CSc2nncn2C)c1
InChIInChI=1S/C11H13N3S/c1-9-4-3-5-10(6-9)7-15-11-13-12-8-14(11)2/h3-6,8H,7H2,1-2H3
InChIKeyNNAFHVSSBUZZHX-UHFFFAOYSA-N
XLogP2.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 889614
2-amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
CID 58678279
4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,2,4-triazole
CID 60590763
3-(2-chlorophenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2040030
3-(3,4-dimethoxyphenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17301777
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
CID 21013095
1-(2,4-dimethylphenyl)-5-[(3-methylphenyl)methylsulfanyl]tetrazole
CID 7352304
N-[(3-methylphenyl)methyl]-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 38294343
2-[[4-[2-(3-methylphenyl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 62314299
2-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]acetic acid
CID 105345060
3-hydrazinyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 17344814
3,4-bis(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2048039

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 6465462) is 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is Cc1cccc(CSc2nncn2C)c1.
What is the InChIKey of 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is NNAFHVSSBUZZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-9-4-3-5-10(6-9)7-15-11-13-12-8-14(11)2/h3-6,8H,7H2,1-2H3.
What are the key properties of 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 219.31 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 6465462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).