2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole

C15H16N4S2 — CID 2744068

IUPAC2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCc1ccc(CSc2nnc(-c3csc(C)n3)n2C)cc1
InChIInChI=1S/C15H16N4S2/c1-10-4-6-12(7-5-10)8-21-15-18-17-14(19(15)3)13-9-20-11(2)16-13/h4-7,9H,8H2,1-3H3
InChIKeyWBBMJECJICSGIW-UHFFFAOYSA-N
MW316.46 g/mol
LogP3.85
Rot. Bonds4

About 2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole

2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 2744068) has the molecular formula C15H16N4S2 and a molecular weight of 316.46 g/mol. Its IUPAC name is 2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID2744068
Molecular FormulaC15H16N4S2
Molecular Weight316.46 g/mol
Exact Mass316.08
IUPAC Name2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCc1ccc(CSc2nnc(-c3csc(C)n3)n2C)cc1
InChIInChI=1S/C15H16N4S2/c1-10-4-6-12(7-5-10)8-21-15-18-17-14(19(15)3)13-9-20-11(2)16-13/h4-7,9H,8H2,1-3H3
InChIKeyWBBMJECJICSGIW-UHFFFAOYSA-N
XLogP3.85
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole (CID 2744068) is 2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole is Cc1ccc(CSc2nnc(-c3csc(C)n3)n2C)cc1.
What is the InChIKey of 2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is WBBMJECJICSGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S2/c1-10-4-6-12(7-5-10)8-21-15-18-17-14(19(15)3)13-9-20-11(2)16-13/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole?
2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 316.46 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 2744068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).