2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid

C15H18N4O4S — CID 120698499

IUPAC2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCCOc1ccc(SCC(=O)NCc2cn(CC(=O)O)nn2)cc1
InChIInChI=1S/C15H18N4O4S/c1-2-23-12-3-5-13(6-4-12)24-10-14(20)16-7-11-8-19(18-17-11)9-15(21)22/h3-6,8H,2,7,9-10H2,1H3,(H,16,20)(H,21,22)
InChIKeyJFDCWZHTJQNBHC-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.17
Rot. Bonds9

About 2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698499) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698499
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCCOc1ccc(SCC(=O)NCc2cn(CC(=O)O)nn2)cc1
InChIInChI=1S/C15H18N4O4S/c1-2-23-12-3-5-13(6-4-12)24-10-14(20)16-7-11-8-19(18-17-11)9-15(21)22/h3-6,8H,2,7,9-10H2,1H3,(H,16,20)(H,21,22)
InChIKeyJFDCWZHTJQNBHC-UHFFFAOYSA-N
XLogP1.17
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697874
2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698198
2-(4-ethoxyphenyl)sulfanyl-N-ethylacetamide
CID 60651157
2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698386
2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698658
2-[4-[[(3-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 103019161
3-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
CID 62674964
2-(4-ethoxyphenyl)sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 9401109
2-[4-[(4-ethoxybenzoyl)amino]triazol-1-yl]acetic acid
CID 112534382
2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698949
2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698338
2-[4-[[[2-[3-(2-methylpropoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698966

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698499) is 2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid is CCOc1ccc(SCC(=O)NCc2cn(CC(=O)O)nn2)cc1.
What is the InChIKey of 2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is JFDCWZHTJQNBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-2-23-12-3-5-13(6-4-12)24-10-14(20)16-7-11-8-19(18-17-11)9-15(21)22/h3-6,8H,2,7,9-10H2,1H3,(H,16,20)(H,21,22).
What are the key properties of 2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 350.40 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).