2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide

C20H18N6O2S — CID 74586369

IUPAC2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
SMILESO=C(CSCC1=NC(=O)C2C=CC=CC2=N1)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H18N6O2S/c27-19(23-15-7-5-14(6-8-15)9-26-13-21-12-22-26)11-29-10-18-24-17-4-2-1-3-16(17)20(28)25-18/h1-8,12-13,16H,9-11H2,(H,23,27)
InChIKeyIGKAUCGFLJUBJU-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.12
Rot. Bonds7

About 2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide

2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide (PubChem CID 74586369) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
PubChem CID74586369
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
SMILESO=C(CSCC1=NC(=O)C2C=CC=CC2=N1)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H18N6O2S/c27-19(23-15-7-5-14(6-8-15)9-26-13-21-12-22-26)11-29-10-18-24-17-4-2-1-3-16(17)20(28)25-18/h1-8,12-13,16H,9-11H2,(H,23,27)
InChIKeyIGKAUCGFLJUBJU-UHFFFAOYSA-N
XLogP2.12
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide (CID 74586369) is 2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide is O=C(CSCC1=NC(=O)C2C=CC=CC2=N1)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
The InChIKey is IGKAUCGFLJUBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c27-19(23-15-7-5-14(6-8-15)9-26-13-21-12-22-26)11-29-10-18-24-17-4-2-1-3-16(17)20(28)25-18/h1-8,12-13,16H,9-11H2,(H,23,27).
What are the key properties of 2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide?
2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide has a molecular weight of 406.47 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-4aH-quinazolin-2-yl)methylsulfanyl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 74586369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).