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

C19H19ClN4O2 — CID 121399127

IUPACmethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate
SMILESCOC(=O)C(C)(CNc1ccc(-n2cnnc2)cc1Cl)c1ccccc1
InChIInChI=1S/C19H19ClN4O2/c1-19(18(25)26-2,14-6-4-3-5-7-14)11-21-17-9-8-15(10-16(17)20)24-12-22-23-13-24/h3-10,12-13,21H,11H2,1-2H3
InChIKeyORGLIVFUUIYLAU-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.46
Rot. Bonds6

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

methyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate (PubChem CID 121399127) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is methyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate
PubChem CID121399127
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Namemethyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate
SMILESCOC(=O)C(C)(CNc1ccc(-n2cnnc2)cc1Cl)c1ccccc1
InChIInChI=1S/C19H19ClN4O2/c1-19(18(25)26-2,14-6-4-3-5-7-14)11-21-17-9-8-15(10-16(17)20)24-12-22-23-13-24/h3-10,12-13,21H,11H2,1-2H3
InChIKeyORGLIVFUUIYLAU-UHFFFAOYSA-N
XLogP3.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate?
The IUPAC name of methyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate (CID 121399127) is methyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate?
The canonical SMILES for methyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate is COC(=O)C(C)(CNc1ccc(-n2cnnc2)cc1Cl)c1ccccc1.
What is the InChIKey of methyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate?
The InChIKey is ORGLIVFUUIYLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-19(18(25)26-2,14-6-4-3-5-7-14)11-21-17-9-8-15(10-16(17)20)24-12-22-23-13-24/h3-10,12-13,21H,11H2,1-2H3.
What are the key properties of methyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate?
methyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate has a molecular weight of 370.84 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-4-(1,2,4-triazol-4-yl)anilino]-2-methyl-2-phenylpropanoate is sourced from PubChem (CID 121399127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).