7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine

C10H11ClN4S — CID 80595145

IUPAC7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESClc1cc2nnc(C3CCCCS3)n2cn1
InChIInChI=1S/C10H11ClN4S/c11-8-5-9-13-14-10(15(9)6-12-8)7-3-1-2-4-16-7/h5-7H,1-4H2
InChIKeyRULVVFLOKKJZOI-UHFFFAOYSA-N
MW254.75 g/mol
LogP2.74
Rot. Bonds1

About 7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine

7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 80595145) has the molecular formula C10H11ClN4S and a molecular weight of 254.75 g/mol. Its IUPAC name is 7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID80595145
Molecular FormulaC10H11ClN4S
Molecular Weight254.75 g/mol
Exact Mass254.04
IUPAC Name7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESClc1cc2nnc(C3CCCCS3)n2cn1
InChIInChI=1S/C10H11ClN4S/c11-8-5-9-13-14-10(15(9)6-12-8)7-3-1-2-4-16-7/h5-7H,1-4H2
InChIKeyRULVVFLOKKJZOI-UHFFFAOYSA-N
XLogP2.74
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine (CID 80595145) is 7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine is Clc1cc2nnc(C3CCCCS3)n2cn1.
What is the InChIKey of 7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is RULVVFLOKKJZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4S/c11-8-5-9-13-14-10(15(9)6-12-8)7-3-1-2-4-16-7/h5-7H,1-4H2.
What are the key properties of 7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine?
7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 254.75 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 80595145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).