2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C14H9ClN4S2 — CID 37198095

IUPAC2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1c(CSc2nc3ncccn3n2)sc2ccccc12
InChIInChI=1S/C14H9ClN4S2/c15-12-9-4-1-2-5-10(9)21-11(12)8-20-14-17-13-16-6-3-7-19(13)18-14/h1-7H,8H2
InChIKeyPWKYNQXVWARFRS-UHFFFAOYSA-N
MW332.84 g/mol
LogP4.28
Rot. Bonds3

About 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 37198095) has the molecular formula C14H9ClN4S2 and a molecular weight of 332.84 g/mol. Its IUPAC name is 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID37198095
Molecular FormulaC14H9ClN4S2
Molecular Weight332.84 g/mol
Exact Mass332.00
IUPAC Name2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClc1c(CSc2nc3ncccn3n2)sc2ccccc12
InChIInChI=1S/C14H9ClN4S2/c15-12-9-4-1-2-5-10(9)21-11(12)8-20-14-17-13-16-6-3-7-19(13)18-14/h1-7H,8H2
InChIKeyPWKYNQXVWARFRS-UHFFFAOYSA-N
XLogP4.28
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 37198095) is 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Clc1c(CSc2nc3ncccn3n2)sc2ccccc12.
What is the InChIKey of 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is PWKYNQXVWARFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4S2/c15-12-9-4-1-2-5-10(9)21-11(12)8-20-14-17-13-16-6-3-7-19(13)18-14/h1-7H,8H2.
What are the key properties of 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 332.84 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 37198095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).