2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C13H15N3O3S — CID 43535809

IUPAC2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(c1ccco1)n1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C13H15N3O3S/c1-8(10-3-2-6-19-10)16-12(9-4-5-9)14-15-13(16)20-7-11(17)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18)
InChIKeyLHSUCEXCOMWUMW-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.53
Rot. Bonds6

About 2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 43535809) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID43535809
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC(c1ccco1)n1c(SCC(=O)O)nnc1C1CC1
InChIInChI=1S/C13H15N3O3S/c1-8(10-3-2-6-19-10)16-12(9-4-5-9)14-15-13(16)20-7-11(17)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18)
InChIKeyLHSUCEXCOMWUMW-UHFFFAOYSA-N
XLogP2.53
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-cyclopropyl-4-[1-(furan-2-yl)propan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61472494
2-[[5-cyclopropyl-4-[1-(ethylamino)-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61480285
2-[1-[1-(furan-2-yl)ethyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336616
2-[[5-cyclopropyl-4-(2,3-dimethylbutyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 64597997
2-[[5-[2-(furan-2-yl)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391879
2-[1-(furan-2-yl)ethylsulfanyl]acetic acid
CID 14625064
2-[[5-methyl-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43149445
2-[[5-cyclobutyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300898
2-[[5-(7-bicyclo[4.1.0]heptanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115391989
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
2-[[5-cyclopentyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 113300902
1-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 78764705

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 43535809) is 2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC(c1ccco1)n1c(SCC(=O)O)nnc1C1CC1.
What is the InChIKey of 2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LHSUCEXCOMWUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-8(10-3-2-6-19-10)16-12(9-4-5-9)14-15-13(16)20-7-11(17)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 293.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-[1-(furan-2-yl)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43535809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).