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

C15H9ClN4S — CID 53299894

IUPAC2-[4-(4-chlorophenyl)triazol-1-yl]-1,3-benzothiazole
SMILESClc1ccc(-c2cn(-c3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C15H9ClN4S/c16-11-7-5-10(6-8-11)13-9-20(19-18-13)15-17-12-3-1-2-4-14(12)21-15/h1-9H
InChIKeyQSNWZZCHKIJTBT-UHFFFAOYSA-N
MW312.79 g/mol
LogP4.20
Rot. Bonds2

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

2-[4-(4-chlorophenyl)triazol-1-yl]-1,3-benzothiazole (PubChem CID 53299894) has the molecular formula C15H9ClN4S and a molecular weight of 312.79 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)triazol-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)triazol-1-yl]-1,3-benzothiazole
PubChem CID53299894
Molecular FormulaC15H9ClN4S
Molecular Weight312.79 g/mol
Exact Mass312.02
IUPAC Name2-[4-(4-chlorophenyl)triazol-1-yl]-1,3-benzothiazole
SMILESClc1ccc(-c2cn(-c3nc4ccccc4s3)nn2)cc1
InChIInChI=1S/C15H9ClN4S/c16-11-7-5-10(6-8-11)13-9-20(19-18-13)15-17-12-3-1-2-4-14(12)21-15/h1-9H
InChIKeyQSNWZZCHKIJTBT-UHFFFAOYSA-N
XLogP4.20
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)triazol-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(4-chlorophenyl)triazol-1-yl]-1,3-benzothiazole (CID 53299894) is 2-[4-(4-chlorophenyl)triazol-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(4-chlorophenyl)triazol-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(4-chlorophenyl)triazol-1-yl]-1,3-benzothiazole is Clc1ccc(-c2cn(-c3nc4ccccc4s3)nn2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)triazol-1-yl]-1,3-benzothiazole?
The InChIKey is QSNWZZCHKIJTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN4S/c16-11-7-5-10(6-8-11)13-9-20(19-18-13)15-17-12-3-1-2-4-14(12)21-15/h1-9H.
What are the key properties of 2-[4-(4-chlorophenyl)triazol-1-yl]-1,3-benzothiazole?
2-[4-(4-chlorophenyl)triazol-1-yl]-1,3-benzothiazole has a molecular weight of 312.79 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)triazol-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 53299894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).