2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one

C19H16ClN5OS — CID 78415971

IUPAC2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2)n1C)C1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C19H16ClN5OS/c1-11(16-21-15-6-4-3-5-14(15)18(26)22-16)27-19-24-23-17(25(19)2)12-7-9-13(20)10-8-12/h3-11,14H,1-2H3
InChIKeyBRPROJMEGAWFPP-UHFFFAOYSA-N
MW397.89 g/mol
LogP3.74
Rot. Bonds4

About 2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one

2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one (PubChem CID 78415971) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one
PubChem CID78415971
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC Name2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one
SMILESCC(Sc1nnc(-c2ccc(Cl)cc2)n1C)C1=NC(=O)C2C=CC=CC2=N1
InChIInChI=1S/C19H16ClN5OS/c1-11(16-21-15-6-4-3-5-14(15)18(26)22-16)27-19-24-23-17(25(19)2)12-7-9-13(20)10-8-12/h3-11,14H,1-2H3
InChIKeyBRPROJMEGAWFPP-UHFFFAOYSA-N
XLogP3.74
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one (CID 78415971) is 2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one is CC(Sc1nnc(-c2ccc(Cl)cc2)n1C)C1=NC(=O)C2C=CC=CC2=N1.
What is the InChIKey of 2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one?
The InChIKey is BRPROJMEGAWFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-11(16-21-15-6-4-3-5-14(15)18(26)22-16)27-19-24-23-17(25(19)2)12-7-9-13(20)10-8-12/h3-11,14H,1-2H3.
What are the key properties of 2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one?
2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one has a molecular weight of 397.89 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4aH-quinazolin-4-one is sourced from PubChem (CID 78415971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).