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

C21H20N6O2S — CID 135425424

IUPAC2-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide
SMILESCCn1c(CC(=O)Nc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H20N6O2S/c1-2-27-18(12-19(28)22-14-8-4-3-5-9-14)25-26-21(27)30-13-17-23-16-11-7-6-10-15(16)20(29)24-17/h3-11H,2,12-13H2,1H3,(H,22,28)(H,23,24,29)
InChIKeyMMRBHNLBOCFJFG-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.01
Rot. Bonds7

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

2-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide (PubChem CID 135425424) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide
PubChem CID135425424
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name2-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide
SMILESCCn1c(CC(=O)Nc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H20N6O2S/c1-2-27-18(12-19(28)22-14-8-4-3-5-9-14)25-26-21(27)30-13-17-23-16-11-7-6-10-15(16)20(29)24-17/h3-11H,2,12-13H2,1H3,(H,22,28)(H,23,24,29)
InChIKeyMMRBHNLBOCFJFG-UHFFFAOYSA-N
XLogP3.01
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide (CID 135425424) is 2-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide is CCn1c(CC(=O)Nc2ccccc2)nnc1SCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide?
The InChIKey is MMRBHNLBOCFJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-2-27-18(12-19(28)22-14-8-4-3-5-9-14)25-26-21(27)30-13-17-23-16-11-7-6-10-15(16)20(29)24-17/h3-11H,2,12-13H2,1H3,(H,22,28)(H,23,24,29).
What are the key properties of 2-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide?
2-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide has a molecular weight of 420.50 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]-N-phenylacetamide is sourced from PubChem (CID 135425424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).