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

C15H16N4S2 — CID 18708124

IUPAC2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESCC(C)(C)c1nnc(Sc2nccs2)n1-c1ccccc1
InChIInChI=1S/C15H16N4S2/c1-15(2,3)12-17-18-13(21-14-16-9-10-20-14)19(12)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyXKCWZCGBYNONMS-UHFFFAOYSA-N
MW316.46 g/mol
LogP4.17
Rot. Bonds3

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

2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (PubChem CID 18708124) has the molecular formula C15H16N4S2 and a molecular weight of 316.46 g/mol. Its IUPAC name is 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
PubChem CID18708124
Molecular FormulaC15H16N4S2
Molecular Weight316.46 g/mol
Exact Mass316.08
IUPAC Name2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole
SMILESCC(C)(C)c1nnc(Sc2nccs2)n1-c1ccccc1
InChIInChI=1S/C15H16N4S2/c1-15(2,3)12-17-18-13(21-14-16-9-10-20-14)19(12)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKeyXKCWZCGBYNONMS-UHFFFAOYSA-N
XLogP4.17
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The IUPAC name of 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole (CID 18708124) is 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole.
What is the SMILES notation for 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The canonical SMILES for 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is CC(C)(C)c1nnc(Sc2nccs2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
The InChIKey is XKCWZCGBYNONMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S2/c1-15(2,3)12-17-18-13(21-14-16-9-10-20-14)19(12)11-7-5-4-6-8-11/h4-10H,1-3H3.
What are the key properties of 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole?
2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole has a molecular weight of 316.46 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole is sourced from PubChem (CID 18708124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).