2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole

C12H10N4S2 — CID 18708868

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole
SMILESCc1nc(Sc2nc(-c3ccccc3)cs2)n[nH]1
InChIInChI=1S/C12H10N4S2/c1-8-13-11(16-15-8)18-12-14-10(7-17-12)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,15,16)
InChIKeyJNCUCLMYNVQCLV-UHFFFAOYSA-N
MW274.37 g/mol
LogP3.39
Rot. Bonds3

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole (PubChem CID 18708868) has the molecular formula C12H10N4S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole
PubChem CID18708868
Molecular FormulaC12H10N4S2
Molecular Weight274.37 g/mol
Exact Mass274.03
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole
SMILESCc1nc(Sc2nc(-c3ccccc3)cs2)n[nH]1
InChIInChI=1S/C12H10N4S2/c1-8-13-11(16-15-8)18-12-14-10(7-17-12)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,15,16)
InChIKeyJNCUCLMYNVQCLV-UHFFFAOYSA-N
XLogP3.39
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole (CID 18708868) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole is Cc1nc(Sc2nc(-c3ccccc3)cs2)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole?
The InChIKey is JNCUCLMYNVQCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S2/c1-8-13-11(16-15-8)18-12-14-10(7-17-12)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,15,16).
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole has a molecular weight of 274.37 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 18708868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).