ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate

C20H21Cl2N5O3 — CID 121399204

IUPACethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate
SMILESCCOC(=O)C(CNc1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1ccc(OC)nc1
InChIInChI=1S/C20H21Cl2N5O3/c1-4-30-20(28)15(13-5-6-18(29-3)23-9-13)10-24-19-16(21)7-14(8-17(19)22)27-11-25-12(2)26-27/h5-9,11,15,24H,4,10H2,1-3H3
InChIKeyKEYWGUUVWAJJKF-UHFFFAOYSA-N
MW450.33 g/mol
LogP4.04
Rot. Bonds8

About ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate

ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate (PubChem CID 121399204) has the molecular formula C20H21Cl2N5O3 and a molecular weight of 450.33 g/mol. Its IUPAC name is ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate
PubChem CID121399204
Molecular FormulaC20H21Cl2N5O3
Molecular Weight450.33 g/mol
Exact Mass449.10
IUPAC Nameethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate
SMILESCCOC(=O)C(CNc1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1ccc(OC)nc1
InChIInChI=1S/C20H21Cl2N5O3/c1-4-30-20(28)15(13-5-6-18(29-3)23-9-13)10-24-19-16(21)7-14(8-17(19)22)27-11-25-12(2)26-27/h5-9,11,15,24H,4,10H2,1-3H3
InChIKeyKEYWGUUVWAJJKF-UHFFFAOYSA-N
XLogP4.04
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 3-[2,6-dichloro-4-(1,2,4-triazol-4-yl)anilino]-2-(5-fluoro-3-pyridinyl)propanoate
CID 121399314
Ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate
CID 121399206
3-[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid
CID 121399217
3-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid
CID 121399219

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate?
The IUPAC name of ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate (CID 121399204) is ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate.
What is the SMILES notation for ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate?
The canonical SMILES for ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate is CCOC(=O)C(CNc1c(Cl)cc(-n2cnc(C)n2)cc1Cl)c1ccc(OC)nc1.
What is the InChIKey of ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate?
The InChIKey is KEYWGUUVWAJJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O3/c1-4-30-20(28)15(13-5-6-18(29-3)23-9-13)10-24-19-16(21)7-14(8-17(19)22)27-11-25-12(2)26-27/h5-9,11,15,24H,4,10H2,1-3H3.
What are the key properties of ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate?
ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate has a molecular weight of 450.33 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate is sourced from PubChem (CID 121399204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).