2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one

C12H11ClN6OS — CID 136747745

IUPAC2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2cc(Cl)nc3ncnn23)n1
InChIInChI=1S/C12H11ClN6OS/c1-2-3-7-4-9(20)18-12(16-7)21-10-5-8(13)17-11-14-6-15-19(10)11/h4-6H,2-3H2,1H3,(H,16,18,20)
InChIKeyOTRZULAQUBUDGY-UHFFFAOYSA-N
MW322.78 g/mol
LogP1.96
Rot. Bonds4

About 2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one

2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one (PubChem CID 136747745) has the molecular formula C12H11ClN6OS and a molecular weight of 322.78 g/mol. Its IUPAC name is 2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one
PubChem CID136747745
Molecular FormulaC12H11ClN6OS
Molecular Weight322.78 g/mol
Exact Mass322.04
IUPAC Name2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(Sc2cc(Cl)nc3ncnn23)n1
InChIInChI=1S/C12H11ClN6OS/c1-2-3-7-4-9(20)18-12(16-7)21-10-5-8(13)17-11-14-6-15-19(10)11/h4-6H,2-3H2,1H3,(H,16,18,20)
InChIKeyOTRZULAQUBUDGY-UHFFFAOYSA-N
XLogP1.96
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-propyl-2-pyrimidin-2-ylsulfanyl-1H-pyrimidin-6-one
CID 136680347
4-propyl-2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
CID 136822019
2-[(3-bromo-5-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136995221
5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 137013138
5-chloro-7-propan-2-ylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 102919316
3-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136739901
5-chloro-7-(2-methylbutylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 107751248
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
2-[2-(aminomethyl)-6-chlorophenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136730594
4-chloro-N-[4-[(5-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzenesulfonamide
CID 50823451
2-[2-chloro-6-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136827979
2-[4-(1-aminopropyl)phenyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136886237

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one (CID 136747745) is 2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(Sc2cc(Cl)nc3ncnn23)n1.
What is the InChIKey of 2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is OTRZULAQUBUDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6OS/c1-2-3-7-4-9(20)18-12(16-7)21-10-5-8(13)17-11-14-6-15-19(10)11/h4-6H,2-3H2,1H3,(H,16,18,20).
What are the key properties of 2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one?
2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 322.78 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136747745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).