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

C14H18N4O2S — CID 106760201

IUPAC2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1-c1ccccc1N(C)C
InChIInChI=1S/C14H18N4O2S/c1-4-12-15-16-14(21-9-13(19)20)18(12)11-8-6-5-7-10(11)17(2)3/h5-8H,4,9H2,1-3H3,(H,19,20)
InChIKeyRZENGTBJPXIOCL-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.07
Rot. Bonds6

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

2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 106760201) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID106760201
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1-c1ccccc1N(C)C
InChIInChI=1S/C14H18N4O2S/c1-4-12-15-16-14(21-9-13(19)20)18(12)11-8-6-5-7-10(11)17(2)3/h5-8H,4,9H2,1-3H3,(H,19,20)
InChIKeyRZENGTBJPXIOCL-UHFFFAOYSA-N
XLogP2.07
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(5-chloro-2-methylphenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074175
2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56706068
2-[[4-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075400
2-[[4-(2-bromophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075694
2-[[5-ethyl-4-(4-fluoro-2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075095
2-[[5-ethyl-4-(4-fluoro-2-iodophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79766989
2-[[4-(5-bromo-2-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555900
2-[[4-(dimethylamino)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 83017829
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
2-[[4-(4-bromo-2,5-difluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 107613758
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 17137312
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 106760201) is 2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1-c1ccccc1N(C)C.
What is the InChIKey of 2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is RZENGTBJPXIOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-4-12-15-16-14(21-9-13(19)20)18(12)11-8-6-5-7-10(11)17(2)3/h5-8H,4,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 306.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106760201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).