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

C15H15ClN4S2 — CID 18708381

IUPAC2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-chloro-1,3-thiazole
SMILESCC(C)(C)c1nnc(Sc2ncc(Cl)s2)n1-c1ccccc1
InChIInChI=1S/C15H15ClN4S2/c1-15(2,3)12-18-19-13(22-14-17-9-11(16)21-14)20(12)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyNHKGDVUVOHBKIN-UHFFFAOYSA-N
MW350.90 g/mol
LogP4.83
Rot. Bonds3

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

2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-chloro-1,3-thiazole (PubChem CID 18708381) has the molecular formula C15H15ClN4S2 and a molecular weight of 350.90 g/mol. Its IUPAC name is 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-chloro-1,3-thiazole.

Molecular Properties

Compound Name2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-chloro-1,3-thiazole
PubChem CID18708381
Molecular FormulaC15H15ClN4S2
Molecular Weight350.90 g/mol
Exact Mass350.04
IUPAC Name2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-chloro-1,3-thiazole
SMILESCC(C)(C)c1nnc(Sc2ncc(Cl)s2)n1-c1ccccc1
InChIInChI=1S/C15H15ClN4S2/c1-15(2,3)12-18-19-13(22-14-17-9-11(16)21-14)20(12)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyNHKGDVUVOHBKIN-UHFFFAOYSA-N
XLogP4.83
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.90
LogP ≤ 54.83
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]-5-chloro-1,3-thiazole?
The IUPAC name of 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-chloro-1,3-thiazole (CID 18708381) is 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-chloro-1,3-thiazole.
What is the SMILES notation for 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-chloro-1,3-thiazole?
The canonical SMILES for 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-chloro-1,3-thiazole is CC(C)(C)c1nnc(Sc2ncc(Cl)s2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-chloro-1,3-thiazole?
The InChIKey is NHKGDVUVOHBKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4S2/c1-15(2,3)12-18-19-13(22-14-17-9-11(16)21-14)20(12)10-7-5-4-6-8-10/h4-9H,1-3H3.
What are the key properties of 2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-chloro-1,3-thiazole?
2-[(5-tert-butyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-chloro-1,3-thiazole has a molecular weight of 350.90 g/mol, XLogP of 4.83, 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]-5-chloro-1,3-thiazole is sourced from PubChem (CID 18708381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).