2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole

C13H13ClN4S2 — CID 18778700

IUPAC2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole
SMILESCCCCc1ncn(Sc2nc3c(Cl)cccc3s2)n1
InChIInChI=1S/C13H13ClN4S2/c1-2-3-7-11-15-8-18(17-11)20-13-16-12-9(14)5-4-6-10(12)19-13/h4-6,8H,2-3,7H2,1H3
InChIKeyULASTBXYXSSTMI-UHFFFAOYSA-N
MW324.86 g/mol
LogP4.44
Rot. Bonds5

About 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole

2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole (PubChem CID 18778700) has the molecular formula C13H13ClN4S2 and a molecular weight of 324.86 g/mol. Its IUPAC name is 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole
PubChem CID18778700
Molecular FormulaC13H13ClN4S2
Molecular Weight324.86 g/mol
Exact Mass324.03
IUPAC Name2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole
SMILESCCCCc1ncn(Sc2nc3c(Cl)cccc3s2)n1
InChIInChI=1S/C13H13ClN4S2/c1-2-3-7-11-15-8-18(17-11)20-13-16-12-9(14)5-4-6-10(12)19-13/h4-6,8H,2-3,7H2,1H3
InChIKeyULASTBXYXSSTMI-UHFFFAOYSA-N
XLogP4.44
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole?
The IUPAC name of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole (CID 18778700) is 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole.
What is the SMILES notation for 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole?
The canonical SMILES for 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole is CCCCc1ncn(Sc2nc3c(Cl)cccc3s2)n1.
What is the InChIKey of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole?
The InChIKey is ULASTBXYXSSTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4S2/c1-2-3-7-11-15-8-18(17-11)20-13-16-12-9(14)5-4-6-10(12)19-13/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole?
2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole has a molecular weight of 324.86 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-1,2,4-triazol-1-yl)sulfanyl]-4-chloro-1,3-benzothiazole is sourced from PubChem (CID 18778700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).