2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile

C13H11N5OS — CID 54582523

IUPAC2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile
SMILESCOc1ccc2nc(SCC#N)n3nc(C)nc3c2c1
InChIInChI=1S/C13H11N5OS/c1-8-15-12-10-7-9(19-2)3-4-11(10)16-13(18(12)17-8)20-6-5-14/h3-4,7H,6H2,1-2H3
InChIKeyJSCUJEZSIZYVFI-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.21
Rot. Bonds3

About 2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile

2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile (PubChem CID 54582523) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile
PubChem CID54582523
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile
SMILESCOc1ccc2nc(SCC#N)n3nc(C)nc3c2c1
InChIInChI=1S/C13H11N5OS/c1-8-15-12-10-7-9(19-2)3-4-11(10)16-13(18(12)17-8)20-6-5-14/h3-4,7H,6H2,1-2H3
InChIKeyJSCUJEZSIZYVFI-UHFFFAOYSA-N
XLogP2.21
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile with MolForge

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Related Compounds

7-(3-Methoxyphenyl)-2-methyl-5-(methylthio)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 2819135
2-{[(3-Fluoro-4-methoxyphenyl)methyl]sulfanyl}-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2508326
Quinazoline, 6-methoxy-4-methylthio-2-phenyl-
CID 624749
8-Methoxy-5-methyl-3-methylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
CID 649707
5-Butyl-2-(4-ethoxy-phenyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 10269139
5-Butyl-2-(4-methoxy-phenyl)-[1,2,4]triazolo[1,5-c]quinazoline
CID 17863152
3-Isopropylsulfanyl-8-methoxy-5H-[1,2,4]triazino[5,6-b]indole
CID 5770870
2H-1,2,4-Triazino[5,6-B]indole, 8-ethoxy-3-(2-propenylthio)-
CID 5771050
6-(3-Methoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 12726835
N-(4-ethoxyphenyl)-3-ethyl-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 15990052
N-ethyl-1-(4-methoxy-2-methylphenyl)-N-(2-methoxyethyl)-3,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 45485022
1-(4-methoxy-2-methylphenyl)-N,N-bis(2-methoxyethyl)-3,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 45485023

Frequently Asked Questions

What is the IUPAC name of 2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile (CID 54582523) is 2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile is COc1ccc2nc(SCC#N)n3nc(C)nc3c2c1.
What is the InChIKey of 2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile?
The InChIKey is JSCUJEZSIZYVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c1-8-15-12-10-7-9(19-2)3-4-11(10)16-13(18(12)17-8)20-6-5-14/h3-4,7H,6H2,1-2H3.
What are the key properties of 2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile?
2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile has a molecular weight of 285.33 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-methoxy-2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 54582523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).