2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole

C16H12N4S2 — CID 2572847

IUPAC2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
SMILESc1ccc(-n2cnnc2SCc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H12N4S2/c1-2-6-12(7-3-1)20-11-17-19-16(20)21-10-15-18-13-8-4-5-9-14(13)22-15/h1-9,11H,10H2
InChIKeyFPKVGXYXDCOCHV-UHFFFAOYSA-N
MW324.43 g/mol
LogP4.17
Rot. Bonds4

About 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole

2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole (PubChem CID 2572847) has the molecular formula C16H12N4S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
PubChem CID2572847
Molecular FormulaC16H12N4S2
Molecular Weight324.43 g/mol
Exact Mass324.05
IUPAC Name2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole
SMILESc1ccc(-n2cnnc2SCc2nc3ccccc3s2)cc1
InChIInChI=1S/C16H12N4S2/c1-2-6-12(7-3-1)20-11-17-19-16(20)21-10-15-18-13-8-4-5-9-14(13)22-15/h1-9,11H,10H2
InChIKeyFPKVGXYXDCOCHV-UHFFFAOYSA-N
XLogP4.17
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole (CID 2572847) is 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole is c1ccc(-n2cnnc2SCc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is FPKVGXYXDCOCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S2/c1-2-6-12(7-3-1)20-11-17-19-16(20)21-10-15-18-13-8-4-5-9-14(13)22-15/h1-9,11H,10H2.
What are the key properties of 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole?
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 324.43 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 2572847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).