2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid

C15H14N4O3S — CID 94673371

IUPAC2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1c2c(nc3nc(-c4ccco4)nn13)CCCC2
InChIInChI=1S/C15H14N4O3S/c20-12(21)8-23-14-9-4-1-2-5-10(9)16-15-17-13(18-19(14)15)11-6-3-7-22-11/h3,6-7H,1-2,4-5,8H2,(H,20,21)
InChIKeyPMIDDNPUIOWNGL-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.44
Rot. Bonds4

About 2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid

2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid (PubChem CID 94673371) has the molecular formula C15H14N4O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid
PubChem CID94673371
Molecular FormulaC15H14N4O3S
Molecular Weight330.37 g/mol
Exact Mass330.08
IUPAC Name2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1c2c(nc3nc(-c4ccco4)nn13)CCCC2
InChIInChI=1S/C15H14N4O3S/c20-12(21)8-23-14-9-4-1-2-5-10(9)16-15-17-13(18-19(14)15)11-6-3-7-22-11/h3,6-7H,1-2,4-5,8H2,(H,20,21)
InChIKeyPMIDDNPUIOWNGL-UHFFFAOYSA-N
XLogP2.44
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

11-(furan-2-yl)-N-[(4-methylphenyl)methyl]-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800649
N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
CID 50800702
N-(5-chloro-2-methylphenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800850
N-(3-chlorophenyl)-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800717
2-(furan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975234
2-[[9-(furan-2-yl)-5,6,7,8-tetrahydro-[1,3]oxazolo[5,4-b]quinolin-2-yl]sulfanyl]acetate
CID 7378875
N-[4-chloro-3-(trifluoromethyl)phenyl]-11-(furan-2-yl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 50800870
2-(furan-2-yl)-5-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
CID 15730118
2-[2-(furan-2-yl)-4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]acetic acid
CID 56911286
2-(furan-2-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62203023
2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
CID 69312245
N-[3-(furan-2-yl)-1-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)pyrazol-5-yl]pentanamide
CID 136615468

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid (CID 94673371) is 2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid is O=C(O)CSc1c2c(nc3nc(-c4ccco4)nn13)CCCC2.
What is the InChIKey of 2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid?
The InChIKey is PMIDDNPUIOWNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S/c20-12(21)8-23-14-9-4-1-2-5-10(9)16-15-17-13(18-19(14)15)11-6-3-7-22-11/h3,6-7H,1-2,4-5,8H2,(H,20,21).
What are the key properties of 2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid?
2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid has a molecular weight of 330.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]sulfanyl]acetic acid is sourced from PubChem (CID 94673371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).