2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one

C21H19N5OS — CID 135449465

IUPAC2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESC=CCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H19N5OS/c1-2-12-26-19(13-15-8-4-3-5-9-15)24-25-21(26)28-14-18-22-17-11-7-6-10-16(17)20(27)23-18/h2-11H,1,12-14H2,(H,22,23,27)
InChIKeyFMTQTQUCZANTFW-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.58
Rot. Bonds7

About 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one

2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135449465) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135449465
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESC=CCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H19N5OS/c1-2-12-26-19(13-15-8-4-3-5-9-15)24-25-21(26)28-14-18-22-17-11-7-6-10-16(17)20(27)23-18/h2-11H,1,12-14H2,(H,22,23,27)
InChIKeyFMTQTQUCZANTFW-UHFFFAOYSA-N
XLogP3.58
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
N-(4-acetylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1735845
N-(4-Acetyl-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3215008
4-[[2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7664767
5,7-Dimethyl-2-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-1,4-dihydroquinolin-4-one
CID 16030364
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883
2-({[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135448817
2-({[4-cyclohexyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135476861
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
4-(4-Methyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 645251
2-[5-(2-Amino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
CID 650994
2-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(4-methylphenyl)acetamide
CID 986416

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one (CID 135449465) is 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is C=CCn1c(Cc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is FMTQTQUCZANTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-2-12-26-19(13-15-8-4-3-5-9-15)24-25-21(26)28-14-18-22-17-11-7-6-10-16(17)20(27)23-18/h2-11H,1,12-14H2,(H,22,23,27).
What are the key properties of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one?
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 389.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135449465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).