3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C14H18ClN5S — CID 80970501

IUPAC3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCc1nc(Cl)c(C)c(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C14H18ClN5S/c1-3-10-16-12(15)9(2)13(17-10)21-14-19-18-11-7-5-4-6-8-20(11)14/h3-8H2,1-2H3
InChIKeyPWFBGBZPLWRWTH-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.47
Rot. Bonds3

About 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 80970501) has the molecular formula C14H18ClN5S and a molecular weight of 323.85 g/mol. Its IUPAC name is 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID80970501
Molecular FormulaC14H18ClN5S
Molecular Weight323.85 g/mol
Exact Mass323.10
IUPAC Name3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCc1nc(Cl)c(C)c(Sc2nnc3n2CCCCC3)n1
InChIInChI=1S/C14H18ClN5S/c1-3-10-16-12(15)9(2)13(17-10)21-14-19-18-11-7-5-4-6-8-20(11)14/h3-8H2,1-2H3
InChIKeyPWFBGBZPLWRWTH-UHFFFAOYSA-N
XLogP3.47
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 80970501) is 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CCc1nc(Cl)c(C)c(Sc2nnc3n2CCCCC3)n1.
What is the InChIKey of 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is PWFBGBZPLWRWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5S/c1-3-10-16-12(15)9(2)13(17-10)21-14-19-18-11-7-5-4-6-8-20(11)14/h3-8H2,1-2H3.
What are the key properties of 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 323.85 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 80970501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).