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

C16H12N4S3 — CID 2079023

IUPAC2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESc1ccc(-c2nc(CSc3n[nH]c(-c4cccs4)n3)cs2)cc1
InChIInChI=1S/C16H12N4S3/c1-2-5-11(6-3-1)15-17-12(9-22-15)10-23-16-18-14(19-20-16)13-7-4-8-21-13/h1-9H,10H2,(H,18,19,20)
InChIKeyXGYBZAGCTWLSSZ-UHFFFAOYSA-N
MW356.50 g/mol
LogP4.95
Rot. Bonds5

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

2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (PubChem CID 2079023) has the molecular formula C16H12N4S3 and a molecular weight of 356.50 g/mol. Its IUPAC name is 2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
PubChem CID2079023
Molecular FormulaC16H12N4S3
Molecular Weight356.50 g/mol
Exact Mass356.02
IUPAC Name2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
SMILESc1ccc(-c2nc(CSc3n[nH]c(-c4cccs4)n3)cs2)cc1
InChIInChI=1S/C16H12N4S3/c1-2-5-11(6-3-1)15-17-12(9-22-15)10-23-16-18-14(19-20-16)13-7-4-8-21-13/h1-9H,10H2,(H,18,19,20)
InChIKeyXGYBZAGCTWLSSZ-UHFFFAOYSA-N
XLogP4.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole (CID 2079023) is 2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is c1ccc(-c2nc(CSc3n[nH]c(-c4cccs4)n3)cs2)cc1.
What is the InChIKey of 2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is XGYBZAGCTWLSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S3/c1-2-5-11(6-3-1)15-17-12(9-22-15)10-23-16-18-14(19-20-16)13-7-4-8-21-13/h1-9H,10H2,(H,18,19,20).
What are the key properties of 2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole?
2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 356.50 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 2079023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).