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

C24H24N6O3S — CID 135425403

IUPAC4-methoxy-N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1C(C)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H24N6O3S/c1-4-13-30-21(15(2)25-22(31)16-9-11-17(33-3)12-10-16)28-29-24(30)34-14-20-26-19-8-6-5-7-18(19)23(32)27-20/h4-12,15H,1,13-14H2,2-3H3,(H,25,31)(H,26,27,32)
InChIKeyYXJVOJYNKUWDPV-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.49
Rot. Bonds9

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

4-methoxy-N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 135425403) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-methoxy-N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID135425403
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name4-methoxy-N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1C(C)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C24H24N6O3S/c1-4-13-30-21(15(2)25-22(31)16-9-11-17(33-3)12-10-16)28-29-24(30)34-14-20-26-19-8-6-5-7-18(19)23(32)27-20/h4-12,15H,1,13-14H2,2-3H3,(H,25,31)(H,26,27,32)
InChIKeyYXJVOJYNKUWDPV-UHFFFAOYSA-N
XLogP3.49
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
CID 135640936
N-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 135425413
N-[1-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 4239567
N-[(1S)-1-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 2221797
4-methoxy-N-[2-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135410570
2-fluoro-N-[(1R)-1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135879026
N-[(1R)-1-[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126359558
2-fluoro-N-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 135425400
2-[[5-[(1S)-2-hydroxy-1-[(4-methoxybenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95795018
N-[(1S)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methoxybenzamide
CID 40823594
4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 4040707
N-[1-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 21379173

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 135425403) is 4-methoxy-N-[1-[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 4-methoxy-N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide is C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1C(C)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of 4-methoxy-N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is YXJVOJYNKUWDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-4-13-30-21(15(2)25-22(31)16-9-11-17(33-3)12-10-16)28-29-24(30)34-14-20-26-19-8-6-5-7-18(19)23(32)27-20/h4-12,15H,1,13-14H2,2-3H3,(H,25,31)(H,26,27,32).
What are the key properties of 4-methoxy-N-[1-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-methoxy-N-[1-[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 476.56 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-[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 135425403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).