1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C18H18N4O2S — CID 3876423

IUPAC1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(SC3CCCCC3=O)nnc12
InChIInChI=1S/C18H18N4O2S/c1-2-11-21-16(24)12-7-3-4-8-13(12)22-17(21)19-20-18(22)25-15-10-6-5-9-14(15)23/h2-4,7-8,15H,1,5-6,9-11H2
InChIKeyANXIJUPGBGYOPY-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.83
Rot. Bonds4

About 1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 3876423) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID3876423
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESC=CCn1c(=O)c2ccccc2n2c(SC3CCCCC3=O)nnc12
InChIInChI=1S/C18H18N4O2S/c1-2-11-21-16(24)12-7-3-4-8-13(12)22-17(21)19-20-18(22)25-15-10-6-5-9-14(15)23/h2-4,7-8,15H,1,5-6,9-11H2
InChIKeyANXIJUPGBGYOPY-UHFFFAOYSA-N
XLogP2.83
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbutyl)-1-[(1R)-2-oxocyclohexyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7713415
1-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2482977
1-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2700813
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2705448
1-(1-phenylethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16508337
2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4804857
(2R)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 2482933
N-(1-cyclopropylethyl)-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 51215040
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 34390297
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
5-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]pentanenitrile
CID 112775926
1-(2-propan-2-yloxyethylsulfanyl)-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84602469

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 3876423) is 1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(=O)c2ccccc2n2c(SC3CCCCC3=O)nnc12.
What is the InChIKey of 1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is ANXIJUPGBGYOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-2-11-21-16(24)12-7-3-4-8-13(12)22-17(21)19-20-18(22)25-15-10-6-5-9-14(15)23/h2-4,7-8,15H,1,5-6,9-11H2.
What are the key properties of 1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 354.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxocyclohexyl)sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 3876423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).