2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid

C14H15ClN4O3S — CID 120698820

IUPAC2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCCSc1cc(Cl)ccc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C14H15ClN4O3S/c1-2-23-12-5-9(15)3-4-11(12)14(22)16-6-10-7-19(18-17-10)8-13(20)21/h3-5,7H,2,6,8H2,1H3,(H,16,22)(H,20,21)
InChIKeyURDXWXXWCXHRJY-UHFFFAOYSA-N
MW354.82 g/mol
LogP2.06
Rot. Bonds7

About 2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698820) has the molecular formula C14H15ClN4O3S and a molecular weight of 354.82 g/mol. Its IUPAC name is 2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698820
Molecular FormulaC14H15ClN4O3S
Molecular Weight354.82 g/mol
Exact Mass354.06
IUPAC Name2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCCSc1cc(Cl)ccc1C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C14H15ClN4O3S/c1-2-23-12-5-9(15)3-4-11(12)14(22)16-6-10-7-19(18-17-10)8-13(20)21/h3-5,7H,2,6,8H2,1H3,(H,16,22)(H,20,21)
InChIKeyURDXWXXWCXHRJY-UHFFFAOYSA-N
XLogP2.06
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[(2-methyl-5-methylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120697871
2-[4-[[(4-bromo-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457385
2-[4-[[(3,4-dichlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457375
2-[4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698938
2-[4-[[(5-fluoro-2-hydroxybenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457453
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-[[(3-methylsulfanylthiophene-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698719
4-[(4-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
CID 120684450
2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457541
2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698880
2-[4-[[(4-amino-3-chlorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458112
2-[4-[[(1-methylpyrrole-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313829

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid (CID 120698820) is 2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid is CCSc1cc(Cl)ccc1C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is URDXWXXWCXHRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3S/c1-2-23-12-5-9(15)3-4-11(12)14(22)16-6-10-7-19(18-17-10)8-13(20)21/h3-5,7H,2,6,8H2,1H3,(H,16,22)(H,20,21).
What are the key properties of 2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 354.82 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-chloro-2-ethylsulfanylbenzoyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).