2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid

C17H12N4O3S — CID 2424768

IUPAC2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C17H12N4O3S/c22-14(23)10-25-17-19-18-16-20(11-6-2-1-3-7-11)15(24)12-8-4-5-9-13(12)21(16)17/h1-9H,10H2,(H,22,23)
InChIKeyVDHKYRRCXFELNR-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.21
Rot. Bonds4

About 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid

2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid (PubChem CID 2424768) has the molecular formula C17H12N4O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid
PubChem CID2424768
Molecular FormulaC17H12N4O3S
Molecular Weight352.38 g/mol
Exact Mass352.06
IUPAC Name2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12
InChIInChI=1S/C17H12N4O3S/c22-14(23)10-25-17-19-18-16-20(11-6-2-1-3-7-11)15(24)12-8-4-5-9-13(12)21(16)17/h1-9H,10H2,(H,22,23)
InChIKeyVDHKYRRCXFELNR-UHFFFAOYSA-N
XLogP2.21
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2429151
2-[(5-Oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493330
4-Amino-1-propylsulfanyl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 1993191
4-phenyltetrazolo[1,5-a]quinazolin-5(4H)-one
CID 650278
4-Amino-1-((Z)-3-chloro-but-2-enylsulfanyl)-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 719126
4-Cyclopentyl-1-[2-(3-methyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 648940
1-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethylsulfanyl]-4-ethyl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 649447
1-(2-Azepan-1-yl-2-oxo-ethylsulfanyl)-4-cyclopentyl-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 653168
4-(o-tolyl)tetrazolo[1,5-a]quinazolin-5(4H)-one
CID 654449
4-amino-1-(benzylthio)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
CID 969752
4-Amino-1-(4-trifluoromethyl-benzylsulfanyl)-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 1446120
7-[(5-Oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2110751

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid (CID 2424768) is 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid is O=C(O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12.
What is the InChIKey of 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid?
The InChIKey is VDHKYRRCXFELNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3S/c22-14(23)10-25-17-19-18-16-20(11-6-2-1-3-7-11)15(24)12-8-4-5-9-13(12)21(16)17/h1-9H,10H2,(H,22,23).
What are the key properties of 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid?
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid has a molecular weight of 352.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetic acid is sourced from PubChem (CID 2424768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).