5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine

C10H10N8S — CID 72874507

IUPAC5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine
SMILESc1ncc(-c2cn(CCSc3cn[nH]n3)nn2)cn1
InChIInChI=1S/C10H10N8S/c1(2-19-10-5-13-16-15-10)18-6-9(14-17-18)8-3-11-7-12-4-8/h3-7H,1-2H2,(H,13,15,16)
InChIKeyQTFGJQJRLHFFCV-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.65
Rot. Bonds5

About 5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine

5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine (PubChem CID 72874507) has the molecular formula C10H10N8S and a molecular weight of 274.31 g/mol. Its IUPAC name is 5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine.

Molecular Properties

Compound Name5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine
PubChem CID72874507
Molecular FormulaC10H10N8S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine
SMILESc1ncc(-c2cn(CCSc3cn[nH]n3)nn2)cn1
InChIInChI=1S/C10H10N8S/c1(2-19-10-5-13-16-15-10)18-6-9(14-17-18)8-3-11-7-12-4-8/h3-7H,1-2H2,(H,13,15,16)
InChIKeyQTFGJQJRLHFFCV-UHFFFAOYSA-N
XLogP0.65
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine?
The IUPAC name of 5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine (CID 72874507) is 5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine.
What is the SMILES notation for 5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine?
The canonical SMILES for 5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine is c1ncc(-c2cn(CCSc3cn[nH]n3)nn2)cn1.
What is the InChIKey of 5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine?
The InChIKey is QTFGJQJRLHFFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N8S/c1(2-19-10-5-13-16-15-10)18-6-9(14-17-18)8-3-11-7-12-4-8/h3-7H,1-2H2,(H,13,15,16).
What are the key properties of 5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine?
5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine has a molecular weight of 274.31 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(2H-triazol-4-ylsulfanyl)ethyl]triazol-4-yl]pyrimidine is sourced from PubChem (CID 72874507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).