3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

C11H12ClN7OS — CID 103077103

IUPAC3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2c(C)c(Cl)nc3ncnn23)n[nH]c1=O
InChIInChI=1S/C11H12ClN7OS/c1-3-4-18-10(20)16-17-11(18)21-8-6(2)7(12)15-9-13-5-14-19(8)9/h5H,3-4H2,1-2H3,(H,16,20)
InChIKeyFKONQVIXAYNBRA-UHFFFAOYSA-N
MW325.79 g/mol
LogP1.53
Rot. Bonds4

About 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one

3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 103077103) has the molecular formula C11H12ClN7OS and a molecular weight of 325.79 g/mol. Its IUPAC name is 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID103077103
Molecular FormulaC11H12ClN7OS
Molecular Weight325.79 g/mol
Exact Mass325.05
IUPAC Name3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Sc2c(C)c(Cl)nc3ncnn23)n[nH]c1=O
InChIInChI=1S/C11H12ClN7OS/c1-3-4-18-10(20)16-17-11(18)21-8-6(2)7(12)15-9-13-5-14-19(8)9/h5H,3-4H2,1-2H3,(H,16,20)
InChIKeyFKONQVIXAYNBRA-UHFFFAOYSA-N
XLogP1.53
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one with MolForge

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

Launch Full Analysis

Related Compounds

5-chloro-7-ethylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103077048
4-propyl-3-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-1,2,4-triazol-5-one
CID 102752352
5-chloro-7-(2,5-dimethylpyrazol-3-yl)sulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103077094
2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-5-methyl-1,3,4-oxadiazole
CID 103077092
3-[(3-amino-6-chloro-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 113317092
3-[2,5-dimethyl-6-(methylamino)pyrimidin-4-yl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 80891770
2-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-N,N-diethylethanamine
CID 103077116
3-[(6-hydrazinyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 80928895
3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 114047902
3-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 31056588
3-[[5-(aminomethyl)-3-methyl-2-pyridinyl]sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 80650643
3-[3-chloro-2-(hydroxymethyl)phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63835860

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one (CID 103077103) is 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(Sc2c(C)c(Cl)nc3ncnn23)n[nH]c1=O.
What is the InChIKey of 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is FKONQVIXAYNBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN7OS/c1-3-4-18-10(20)16-17-11(18)21-8-6(2)7(12)15-9-13-5-14-19(8)9/h5H,3-4H2,1-2H3,(H,16,20).
What are the key properties of 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one?
3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 325.79 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 103077103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).