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

C13H15N3O3S — CID 29074224

IUPAC2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1-c1ccc(OC)cc1
InChIInChI=1S/C13H15N3O3S/c1-3-11-14-15-13(20-8-12(17)18)16(11)9-4-6-10(19-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeyNHDVHFHKLPJDHT-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.02
Rot. Bonds6

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

2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 29074224) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID29074224
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCCc1nnc(SCC(=O)O)n1-c1ccc(OC)cc1
InChIInChI=1S/C13H15N3O3S/c1-3-11-14-15-13(20-8-12(17)18)16(11)9-4-6-10(19-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,17,18)
InChIKeyNHDVHFHKLPJDHT-UHFFFAOYSA-N
XLogP2.02
TPSA77.24 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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[(1S)-1-methoxyethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95147754
2-[[5-(benzotriazol-1-ylmethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 648189
2-[[5-(2-bromophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1163987
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3590215
N-[[5-ethylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3673164
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154820
2-[[4-(4-bromo-3-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 65436581
N-[(3,5-dimethoxyphenyl)methyl]-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17137184
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 865042
2-[[5-ethyl-4-(3-fluoro-5-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79049359
2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1136420
propyl 2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 17137329

Frequently Asked Questions

What is the IUPAC name of 2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 29074224) is 2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CCc1nnc(SCC(=O)O)n1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NHDVHFHKLPJDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-11-14-15-13(20-8-12(17)18)16(11)9-4-6-10(19-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 293.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 29074224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).