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

C24H26N6O2S — CID 135425413

IUPACN-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1C(NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C24H26N6O2S/c1-4-30-21(20(15(2)3)27-22(31)16-10-6-5-7-11-16)28-29-24(30)33-14-19-25-18-13-9-8-12-17(18)23(32)26-19/h5-13,15,20H,4,14H2,1-3H3,(H,27,31)(H,25,26,32)
InChIKeyPZSIGXPEWNUTPM-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.95
Rot. Bonds8

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

N-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 135425413) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound NameN-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
PubChem CID135425413
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC NameN-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
SMILESCCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1C(NC(=O)c1ccccc1)C(C)C
InChIInChI=1S/C24H26N6O2S/c1-4-30-21(20(15(2)3)27-22(31)16-10-6-5-7-11-16)28-29-24(30)33-14-19-25-18-13-9-8-12-17(18)23(32)26-19/h5-13,15,20H,4,14H2,1-3H3,(H,27,31)(H,25,26,32)
InChIKeyPZSIGXPEWNUTPM-UHFFFAOYSA-N
XLogP3.95
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549096
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
N-[(1R)-1-[4-ethyl-5-[(2-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 41020043
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-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 51420786
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-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-[(1S)-1-[4-ethyl-5-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124631110
N-[(1R)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126165593
N-[(1R)-1-[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126157415
N-[(1R)-1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126178825
2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135477419

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The IUPAC name of N-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 135425413) is N-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for N-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The canonical SMILES for N-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1C(NC(=O)c1ccccc1)C(C)C.
What is the InChIKey of N-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
The InChIKey is PZSIGXPEWNUTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-4-30-21(20(15(2)3)27-22(31)16-10-6-5-7-11-16)28-29-24(30)33-14-19-25-18-13-9-8-12-17(18)23(32)26-19/h5-13,15,20H,4,14H2,1-3H3,(H,27,31)(H,25,26,32).
What are the key properties of N-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?
N-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 462.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 135425413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).