2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

C23H21FN6O2S — CID 135410582

IUPAC2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H21FN6O2S/c1-2-13-30-20(11-12-25-21(31)15-7-3-5-9-17(15)24)28-29-23(30)33-14-19-26-18-10-6-4-8-16(18)22(32)27-19/h2-10H,1,11-14H2,(H,25,31)(H,26,27,32)
InChIKeyHLZCQVGOOFOINY-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.10
Rot. Bonds9

About 2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 135410582) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID135410582
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC Name2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C23H21FN6O2S/c1-2-13-30-20(11-12-25-21(31)15-7-3-5-9-17(15)24)28-29-23(30)33-14-19-26-18-10-6-4-8-16(18)22(32)27-19/h2-10H,1,11-14H2,(H,25,31)(H,26,27,32)
InChIKeyHLZCQVGOOFOINY-UHFFFAOYSA-N
XLogP3.10
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[5-(2-Amino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-(4-fluoro-phenyl)-ethanone
CID 650994
4-{[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-N-phenylbenzamide
CID 1266826
N-[3-(5-Cyclopropylcarbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenyl]-2-fluoro-benzamide
CID 1837474
N-[4-[2-[[5-(2-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 2460195
3-[[4-Amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2565318
3-[[5-(4-Fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2575322
2-fluoro-N-[4-[4-methyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 2919698
2-fluoro-N-[[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2954595

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 135410582) is 2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is HLZCQVGOOFOINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c1-2-13-30-20(11-12-25-21(31)15-7-3-5-9-17(15)24)28-29-23(30)33-14-19-26-18-10-6-4-8-16(18)22(32)27-19/h2-10H,1,11-14H2,(H,25,31)(H,26,27,32).
What are the key properties of 2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 464.53 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 135410582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).