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

C21H20N6O2S — CID 135433268

IUPACN-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1)c1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1C
InChIInChI=1S/C21H20N6O2S/c1-13(22-19(28)14-8-4-3-5-9-14)18-25-26-21(27(18)2)30-12-17-23-16-11-7-6-10-15(16)20(29)24-17/h3-11,13H,12H2,1-2H3,(H,22,28)(H,23,24,29)
InChIKeyABYOYJMERLCWPS-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.83
Rot. Bonds6

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

N-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 135433268) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID135433268
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC NameN-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1)c1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1C
InChIInChI=1S/C21H20N6O2S/c1-13(22-19(28)14-8-4-3-5-9-14)18-25-26-21(27(18)2)30-12-17-23-16-11-7-6-10-15(16)20(29)24-17/h3-11,13H,12H2,1-2H3,(H,22,28)(H,23,24,29)
InChIKeyABYOYJMERLCWPS-UHFFFAOYSA-N
XLogP2.83
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of N-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (CID 135433268) is N-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for N-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is CC(NC(=O)c1ccccc1)c1nnc(SCc2nc3ccccc3c(=O)[nH]2)n1C.
What is the InChIKey of N-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is ABYOYJMERLCWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-13(22-19(28)14-8-4-3-5-9-14)18-25-26-21(27(18)2)30-12-17-23-16-11-7-6-10-15(16)20(29)24-17/h3-11,13H,12H2,1-2H3,(H,22,28)(H,23,24,29).
What are the key properties of N-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
N-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 420.50 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-methyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 135433268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).