4-benzyl-1-(methylsulfanylmethyl)triazole

C11H13N3S — CID 134860411

IUPAC4-benzyl-1-(methylsulfanylmethyl)triazole
SMILESCSCn1cc(Cc2ccccc2)nn1
InChIInChI=1S/C11H13N3S/c1-15-9-14-8-11(12-13-14)7-10-5-3-2-4-6-10/h2-6,8H,7,9H2,1H3
InChIKeyIGRUMKTWBNMZKD-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.19
Rot. Bonds4

About 4-benzyl-1-(methylsulfanylmethyl)triazole

4-benzyl-1-(methylsulfanylmethyl)triazole (PubChem CID 134860411) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-benzyl-1-(methylsulfanylmethyl)triazole.

Molecular Properties

Compound Name4-benzyl-1-(methylsulfanylmethyl)triazole
PubChem CID134860411
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name4-benzyl-1-(methylsulfanylmethyl)triazole
SMILESCSCn1cc(Cc2ccccc2)nn1
InChIInChI=1S/C11H13N3S/c1-15-9-14-8-11(12-13-14)7-10-5-3-2-4-6-10/h2-6,8H,7,9H2,1H3
InChIKeyIGRUMKTWBNMZKD-UHFFFAOYSA-N
XLogP2.19
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-dibenzyltriazole
CID 56663361
1-(4-benzyltriazol-1-yl)-N,N-bis[(4-benzyltriazol-1-yl)methyl]methanamine
CID 102145799
2-[2-(4-benzyltriazol-1-yl)ethyldisulfanyl]-N,N-dimethylethanamine
CID 142460560
3-[(4-benzyltriazol-1-yl)methylsulfanyl]-5-tert-butyl-1H-1,2,4-triazole;methane
CID 71281487
bis(acetonitrile);bis(2-[(4-benzyltriazol-1-yl)methyl]pyridine);palladium(2+);ditetrafluoroborate
CID 139135878
4-[(4-benzyltriazol-1-yl)methyl]-3-methyl-5-(4-phenylphenyl)-1,2-oxazole
CID 141297263
1-benzyl-4-[2-(4-propylphenyl)ethyl]triazole
CID 112717132
4-hex-5-ynyl-1-(methylsulfanylmethyl)triazole
CID 134843113
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
4-[[1-(2-fluoro-2-methylpropyl)triazol-4-yl]methyl]benzoic acid
CID 175182719
diphenyl-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]phosphane
CID 59576294
1-ethyl-4-[[3-(2-methylpropyl)phenyl]methyl]triazole
CID 126551634

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(methylsulfanylmethyl)triazole?
The IUPAC name of 4-benzyl-1-(methylsulfanylmethyl)triazole (CID 134860411) is 4-benzyl-1-(methylsulfanylmethyl)triazole.
What is the SMILES notation for 4-benzyl-1-(methylsulfanylmethyl)triazole?
The canonical SMILES for 4-benzyl-1-(methylsulfanylmethyl)triazole is CSCn1cc(Cc2ccccc2)nn1.
What is the InChIKey of 4-benzyl-1-(methylsulfanylmethyl)triazole?
The InChIKey is IGRUMKTWBNMZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-15-9-14-8-11(12-13-14)7-10-5-3-2-4-6-10/h2-6,8H,7,9H2,1H3.
What are the key properties of 4-benzyl-1-(methylsulfanylmethyl)triazole?
4-benzyl-1-(methylsulfanylmethyl)triazole has a molecular weight of 219.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(methylsulfanylmethyl)triazole is sourced from PubChem (CID 134860411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).