1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone

C18H13ClN4OS — CID 4291016

IUPAC1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
SMILESCc1nc2c3ccccc3nc(SCC(=O)c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C18H13ClN4OS/c1-11-20-17-14-4-2-3-5-15(14)21-18(23(17)22-11)25-10-16(24)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
InChIKeyOFPJXJVKUORMPG-UHFFFAOYSA-N
MW368.85 g/mol
LogP4.21
Rot. Bonds4

About 1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone

1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone (PubChem CID 4291016) has the molecular formula C18H13ClN4OS and a molecular weight of 368.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
PubChem CID4291016
Molecular FormulaC18H13ClN4OS
Molecular Weight368.85 g/mol
Exact Mass368.05
IUPAC Name1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
SMILESCc1nc2c3ccccc3nc(SCC(=O)c3ccc(Cl)cc3)n2n1
InChIInChI=1S/C18H13ClN4OS/c1-11-20-17-14-4-2-3-5-15(14)21-18(23(17)22-11)25-10-16(24)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
InChIKeyOFPJXJVKUORMPG-UHFFFAOYSA-N
XLogP4.21
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(4-Chloro-phenyl)-2-(9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-ethanone
CID 5714672
1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 5390521
2-[(5-Ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]-1-phenylethanone
CID 2894525
N-(5-Chloro-2-methylphenyl)-2-({2-phenyl-[1,2,4]triazolo[1,5-C]quinazolin-5-YL}sulfanyl)acetamide
CID 3511068
1-Phenyl-2-[(5,7,9-trimethyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]ethanone
CID 16015193
N-(4-Acetylphenyl)-2-{[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]sulfanyl}acetamide
CID 16032224
N-(3-Acetylphenyl)-2-{[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]sulfanyl}acetamide
CID 16032226
2-(5-Benzyl-[1,2,4]triazolo[4,3-c]quinazolin-3-ylsulfanyl)-1-p-tolyl-ethanone
CID 1430976
1-(4-Fluorophenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)ethanone
CID 1650718
2-(5-tert-Butyl-[1,2,4]triazolo[4,3-c]quinazolin-3-ylsulfanyl)-1-p-tolyl-ethanone
CID 3227410
1-(4-Chlorophenyl)-2-{[4-(phenylamino)quinazolin-2-YL]sulfanyl}ethan-1-one
CID 5044878
1-(4-Chlorophenyl)-2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)thio]ethanone
CID 6403456

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone (CID 4291016) is 1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone is Cc1nc2c3ccccc3nc(SCC(=O)c3ccc(Cl)cc3)n2n1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
The InChIKey is OFPJXJVKUORMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS/c1-11-20-17-14-4-2-3-5-15(14)21-18(23(17)22-11)25-10-16(24)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone has a molecular weight of 368.85 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone is sourced from PubChem (CID 4291016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).