2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H15N3O2S — CID 115392647

IUPAC2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1C1Cc2ccccc21
InChIInChI=1S/C14H15N3O2S/c1-2-17-13(15-16-14(17)20-8-12(18)19)11-7-9-5-3-4-6-10(9)11/h3-6,11H,2,7-8H2,1H3,(H,18,19)
InChIKeyZGOPXCPKZCMGRA-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.16
Rot. Bonds5

About 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 115392647) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID115392647
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCn1c(SCC(=O)O)nnc1C1Cc2ccccc21
InChIInChI=1S/C14H15N3O2S/c1-2-17-13(15-16-14(17)20-8-12(18)19)11-7-9-5-3-4-6-10(9)11/h3-6,11H,2,7-8H2,1H3,(H,18,19)
InChIKeyZGOPXCPKZCMGRA-UHFFFAOYSA-N
XLogP2.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[4-ethyl-5-(2-phenylpropan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392659
2-[[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 66408874
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 8723737
2-[[5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 82753338
2-[[5-[(1S)-1-amino-2-phenylethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 23823415
4-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)tetrazol-1-yl]-3-methylbutanoic acid
CID 81071658
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2624158
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
CID 9451251
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-[[4-ethyl-5-(2-ethylpyrrolidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54885838
2-[[5-(5-bromofuran-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392518
N-(2-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723769

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 115392647) is 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCn1c(SCC(=O)O)nnc1C1Cc2ccccc21.
What is the InChIKey of 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZGOPXCPKZCMGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-2-17-13(15-16-14(17)20-8-12(18)19)11-7-9-5-3-4-6-10(9)11/h3-6,11H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 289.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 115392647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).