1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C17H12F2N4OS — CID 27789797

IUPAC1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CSc3ccc(F)c(F)c3)nnc12
InChIInChI=1S/C17H12F2N4OS/c1-22-16(24)11-4-2-3-5-14(11)23-15(20-21-17(22)23)9-25-10-6-7-12(18)13(19)8-10/h2-8H,9H2,1H3
InChIKeyAVTACKHSDKXSDA-UHFFFAOYSA-N
MW358.37 g/mol
LogP3.15
Rot. Bonds3

About 1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 27789797) has the molecular formula C17H12F2N4OS and a molecular weight of 358.37 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID27789797
Molecular FormulaC17H12F2N4OS
Molecular Weight358.37 g/mol
Exact Mass358.07
IUPAC Name1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(CSc3ccc(F)c(F)c3)nnc12
InChIInChI=1S/C17H12F2N4OS/c1-22-16(24)11-4-2-3-5-14(11)23-15(20-21-17(22)23)9-25-10-6-7-12(18)13(19)8-10/h2-8H,9H2,1H3
InChIKeyAVTACKHSDKXSDA-UHFFFAOYSA-N
XLogP3.15
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 27789797) is 1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(CSc3ccc(F)c(F)c3)nnc12.
What is the InChIKey of 1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is AVTACKHSDKXSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4OS/c1-22-16(24)11-4-2-3-5-14(11)23-15(20-21-17(22)23)9-25-10-6-7-12(18)13(19)8-10/h2-8H,9H2,1H3.
What are the key properties of 1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 358.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)sulfanylmethyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 27789797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).