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

C13H12N4O2S — CID 29075333

IUPAC2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1-c1cccc(C#N)c1
InChIInChI=1S/C13H12N4O2S/c1-2-11-15-16-13(20-8-12(18)19)17(11)10-5-3-4-9(6-10)7-14/h3-6H,2,8H2,1H3,(H,18,19)
InChIKeyPCRWEOPSKKBHTN-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.88
Rot. Bonds5

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

2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29075333) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29075333
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1-c1cccc(C#N)c1
InChIInChI=1S/C13H12N4O2S/c1-2-11-15-16-13(20-8-12(18)19)17(11)10-5-3-4-9(6-10)7-14/h3-6H,2,8H2,1H3,(H,18,19)
InChIKeyPCRWEOPSKKBHTN-UHFFFAOYSA-N
XLogP1.88
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(3-cyanophenyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56710341
2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65436581
2-[[4-(3-methylsulfanylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074434
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
2-[[5-ethyl-4-(3-fluoro-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79049359
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetonitrile
CID 17137282
2-[[4-(2-bromo-4-cyanophenyl)-5-(hydroxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107791491
2-[[5-(2-methylpropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 39398041
N-(3-cyanophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17337298
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 6458996
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 17137312
N-(3-acetamidophenyl)-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17137145

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29075333) is 2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1-c1cccc(C#N)c1.
What is the InChIKey of 2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PCRWEOPSKKBHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-2-11-15-16-13(20-8-12(18)19)17(11)10-5-3-4-9(6-10)7-14/h3-6H,2,8H2,1H3,(H,18,19).
What are the key properties of 2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 288.33 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29075333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).