5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile

C17H17N5OS — CID 112775926

IUPAC5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile
SMILESC=CCn1c(=O)c2ccccc2n2c(SCCCCC#N)nnc12
InChIInChI=1S/C17H17N5OS/c1-2-11-21-15(23)13-8-4-5-9-14(13)22-16(21)19-20-17(22)24-12-7-3-6-10-18/h2,4-5,8-9H,1,3,6-7,11-12H2
InChIKeyFNVJJNNKVQNMTF-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.02
Rot. Bonds7

About 5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile

5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile (PubChem CID 112775926) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile.

Molecular Properties

Compound Name5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile
PubChem CID112775926
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile
SMILESC=CCn1c(=O)c2ccccc2n2c(SCCCCC#N)nnc12
InChIInChI=1S/C17H17N5OS/c1-2-11-21-15(23)13-8-4-5-9-14(13)22-16(21)19-20-17(22)24-12-7-3-6-10-18/h2,4-5,8-9H,1,3,6-7,11-12H2
InChIKeyFNVJJNNKVQNMTF-UHFFFAOYSA-N
XLogP3.02
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile with MolForge

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Related Compounds

1-(2-propan-2-yloxyethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84602469
1-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2700813
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 16508345
1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16508337
1-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2482977
N-[(2R)-butan-2-yl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2705409
N-(4-cyanophenyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2700803
1-[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]piperidine-4-carbonitrile
CID 49064076
(2R)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2482933
4-prop-2-enyl-1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2483019
N-methyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-phenylacetamide
CID 2700796
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 2700818

Frequently Asked Questions

What is the IUPAC name of 5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile?
The IUPAC name of 5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile (CID 112775926) is 5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile.
What is the SMILES notation for 5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile?
The canonical SMILES for 5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile is C=CCn1c(=O)c2ccccc2n2c(SCCCCC#N)nnc12.
What is the InChIKey of 5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile?
The InChIKey is FNVJJNNKVQNMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-2-11-21-15(23)13-8-4-5-9-14(13)22-16(21)19-20-17(22)24-12-7-3-6-10-18/h2,4-5,8-9H,1,3,6-7,11-12H2.
What are the key properties of 5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile?
5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile has a molecular weight of 339.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile is sourced from PubChem (CID 112775926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).