ethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate

C19H19ClN4O2 — CID 121399316

IUPACethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate
SMILESCCOC(=O)C(CNc1ccc(-n2cnnc2)cc1Cl)c1ccccc1
InChIInChI=1S/C19H19ClN4O2/c1-2-26-19(25)16(14-6-4-3-5-7-14)11-21-18-9-8-15(10-17(18)20)24-12-22-23-13-24/h3-10,12-13,16,21H,2,11H2,1H3
InChIKeyDCNZAJXZASFMBS-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.68
Rot. Bonds7

About ethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate

ethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate (PubChem CID 121399316) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is ethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate
PubChem CID121399316
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Nameethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate
SMILESCCOC(=O)C(CNc1ccc(-n2cnnc2)cc1Cl)c1ccccc1
InChIInChI=1S/C19H19ClN4O2/c1-2-26-19(25)16(14-6-4-3-5-7-14)11-21-18-9-8-15(10-17(18)20)24-12-22-23-13-24/h3-10,12-13,16,21H,2,11H2,1H3
InChIKeyDCNZAJXZASFMBS-UHFFFAOYSA-N
XLogP3.68
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoic acid
CID 121399169
Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate
CID 121399194
Ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(3-fluorophenyl)propanoate
CID 121399223
3-[2,6-Dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid
CID 121399250
Ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate
CID 121399191
Methyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate
CID 121399127
Methyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-2-phenylpropanoate
CID 121399129
3-[2-Chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoic acid
CID 121399162
Ethyl 3-amino-2-(4-fluorophenyl)propanoate;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate;hydrochloride
CID 121399190
3-[2-Chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoic acid
CID 121399214
3-[2,6-Dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoic acid;ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(4-fluorophenyl)propanoate
CID 121399274
Ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate
CID 121399318

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate?
The IUPAC name of ethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate (CID 121399316) is ethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate.
What is the SMILES notation for ethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate?
The canonical SMILES for ethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate is CCOC(=O)C(CNc1ccc(-n2cnnc2)cc1Cl)c1ccccc1.
What is the InChIKey of ethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate?
The InChIKey is DCNZAJXZASFMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-2-26-19(25)16(14-6-4-3-5-7-14)11-21-18-9-8-15(10-17(18)20)24-12-22-23-13-24/h3-10,12-13,16,21H,2,11H2,1H3.
What are the key properties of ethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate?
ethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate has a molecular weight of 370.84 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-phenylpropanoate is sourced from PubChem (CID 121399316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).