7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C18H13N5OS2 — CID 2612968

IUPAC7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc2nnc(SCc3cc(=O)n4ccsc4n3)n2c2ccccc12
InChIInChI=1S/C18H13N5OS2/c1-11-8-15-20-21-18(23(15)14-5-3-2-4-13(11)14)26-10-12-9-16(24)22-6-7-25-17(22)19-12/h2-9H,10H2,1H3
InChIKeyFAKQPBVHGRBOQE-UHFFFAOYSA-N
MW379.47 g/mol
LogP3.55
Rot. Bonds3

About 7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 2612968) has the molecular formula C18H13N5OS2 and a molecular weight of 379.47 g/mol. Its IUPAC name is 7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID2612968
Molecular FormulaC18H13N5OS2
Molecular Weight379.47 g/mol
Exact Mass379.06
IUPAC Name7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc2nnc(SCc3cc(=O)n4ccsc4n3)n2c2ccccc12
InChIInChI=1S/C18H13N5OS2/c1-11-8-15-20-21-18(23(15)14-5-3-2-4-13(11)14)26-10-12-9-16(24)22-6-7-25-17(22)19-12/h2-9H,10H2,1H3
InChIKeyFAKQPBVHGRBOQE-UHFFFAOYSA-N
XLogP3.55
TPSA64.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42960234
7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 16515936
4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 40567953
7-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2603806
7-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51184904
7-[[5-(2-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17302050
7-[(4-oxo-3-phenylquinazolin-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2659644
7-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 112781878
7-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2415936
7-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2639763
7-[[3-[(4-methylphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 5028308
7-[[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3250794

Frequently Asked Questions

What is the IUPAC name of 7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 2612968) is 7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1cc2nnc(SCc3cc(=O)n4ccsc4n3)n2c2ccccc12.
What is the InChIKey of 7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FAKQPBVHGRBOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5OS2/c1-11-8-15-20-21-18(23(15)14-5-3-2-4-13(11)14)26-10-12-9-16(24)22-6-7-25-17(22)19-12/h2-9H,10H2,1H3.
What are the key properties of 7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 379.47 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 2612968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).