5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one

C11H12ClN5OS — CID 114791011

IUPAC5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2nnc3n2CCCCC3)c1Cl
InChIInChI=1S/C11H12ClN5OS/c12-8-9(18)13-6-14-10(8)19-11-16-15-7-4-2-1-3-5-17(7)11/h6H,1-5H2,(H,13,14,18)
InChIKeyJVKOMGKFWQOZMV-UHFFFAOYSA-N
MW297.77 g/mol
LogP1.89
Rot. Bonds2

About 5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one

5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114791011) has the molecular formula C11H12ClN5OS and a molecular weight of 297.77 g/mol. Its IUPAC name is 5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114791011
Molecular FormulaC11H12ClN5OS
Molecular Weight297.77 g/mol
Exact Mass297.05
IUPAC Name5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Sc2nnc3n2CCCCC3)c1Cl
InChIInChI=1S/C11H12ClN5OS/c12-8-9(18)13-6-14-10(8)19-11-16-15-7-4-2-1-3-5-17(7)11/h6H,1-5H2,(H,13,14,18)
InChIKeyJVKOMGKFWQOZMV-UHFFFAOYSA-N
XLogP1.89
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-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

3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 79076626
5-methyl-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-4-amine
CID 80882245
3-(5,6,7,8-tetrahydroquinazolin-4-ylsulfanyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 99624954
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
5-chloro-N-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
CID 80882452
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 17457054
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetic acid
CID 16781444
3-(6-chloropyrazin-2-yl)sulfanyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 43243245
4-chloro-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrimidin-2-amine
CID 47151384
5-amino-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyridine-3-carbonitrile
CID 60924805
6-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)thieno[2,3-d]pyrimidine
CID 133408236
4-chloro-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1,3-thiazole-5-carbaldehyde
CID 113221109

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one (CID 114791011) is 5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one is O=c1[nH]cnc(Sc2nnc3n2CCCCC3)c1Cl.
What is the InChIKey of 5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is JVKOMGKFWQOZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5OS/c12-8-9(18)13-6-14-10(8)19-11-16-15-7-4-2-1-3-5-17(7)11/h6H,1-5H2,(H,13,14,18).
What are the key properties of 5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one?
5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 297.77 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114791011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).