methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate

C20H19N5O2 — CID 167439585

IUPACmethyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(CN(c2ccc(C#N)cc2)n2cnnc2)cc1
InChIInChI=1S/C20H19N5O2/c1-15(20(26)27-2)18-7-3-17(4-8-18)12-25(24-13-22-23-14-24)19-9-5-16(11-21)6-10-19/h3-10,13-15H,12H2,1-2H3
InChIKeyLLFJHQHBFBJUOT-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.90
Rot. Bonds6

About methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate

methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate (PubChem CID 167439585) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate
PubChem CID167439585
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Namemethyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(CN(c2ccc(C#N)cc2)n2cnnc2)cc1
InChIInChI=1S/C20H19N5O2/c1-15(20(26)27-2)18-7-3-17(4-8-18)12-25(24-13-22-23-14-24)19-9-5-16(11-21)6-10-19/h3-10,13-15H,12H2,1-2H3
InChIKeyLLFJHQHBFBJUOT-UHFFFAOYSA-N
XLogP2.90
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 67504312
[2-chloro-4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-6-methoxyphenyl] sulfamate
CID 16749441
4-[(3-methoxy-4-phenylmethoxyphenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 16749443
4-[(3-bromophenyl)methyl-(1,2,4-triazol-4-yl)amino]benzonitrile
CID 10689441
5-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]-2-phenylmethoxybenzonitrile
CID 16749021
methyl 2-[4-(iodomethyl)phenyl]propanoate
CID 142631167
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
methyl 2-(4-propylphenyl)propanoate
CID 62801402
methyl 2-[4-(1-cyano-2-methylpropyl)phenyl]propanoate
CID 134840373
methyl (2S)-2-[1-(4-cyanophenyl)ethylamino]propanoate
CID 43723691
methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate
CID 79391314
methyl 2-[4-[methyl(prop-2-enyl)amino]phenyl]propanoate
CID 57471710

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate?
The IUPAC name of methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate (CID 167439585) is methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate is COC(=O)C(C)c1ccc(CN(c2ccc(C#N)cc2)n2cnnc2)cc1.
What is the InChIKey of methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate?
The InChIKey is LLFJHQHBFBJUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-15(20(26)27-2)18-7-3-17(4-8-18)12-25(24-13-22-23-14-24)19-9-5-16(11-21)6-10-19/h3-10,13-15H,12H2,1-2H3.
What are the key properties of methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate?
methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate has a molecular weight of 361.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-cyano-N-(1,2,4-triazol-4-yl)anilino]methyl]phenyl]propanoate is sourced from PubChem (CID 167439585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).