1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole

C17H17N3S2 — CID 166437053

IUPAC1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole
SMILESCSc1ccc(C(c2ccc(SC)cc2)n2cncn2)cc1
InChIInChI=1S/C17H17N3S2/c1-21-15-7-3-13(4-8-15)17(20-12-18-11-19-20)14-5-9-16(22-2)10-6-14/h3-12,17H,1-2H3
InChIKeyIVGSHZBQGOUVTH-UHFFFAOYSA-N
MW327.48 g/mol
LogP4.36
Rot. Bonds5

About 1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole

1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole (PubChem CID 166437053) has the molecular formula C17H17N3S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole
PubChem CID166437053
Molecular FormulaC17H17N3S2
Molecular Weight327.48 g/mol
Exact Mass327.09
IUPAC Name1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole
SMILESCSc1ccc(C(c2ccc(SC)cc2)n2cncn2)cc1
InChIInChI=1S/C17H17N3S2/c1-21-15-7-3-13(4-8-15)17(20-12-18-11-19-20)14-5-9-16(22-2)10-6-14/h3-12,17H,1-2H3
InChIKeyIVGSHZBQGOUVTH-UHFFFAOYSA-N
XLogP4.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole?
The IUPAC name of 1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole (CID 166437053) is 1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole?
The canonical SMILES for 1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole is CSc1ccc(C(c2ccc(SC)cc2)n2cncn2)cc1.
What is the InChIKey of 1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole?
The InChIKey is IVGSHZBQGOUVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S2/c1-21-15-7-3-13(4-8-15)17(20-12-18-11-19-20)14-5-9-16(22-2)10-6-14/h3-12,17H,1-2H3.
What are the key properties of 1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole?
1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole has a molecular weight of 327.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-methylsulfanylphenyl)methyl]-1,2,4-triazole is sourced from PubChem (CID 166437053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).