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

C18H17Cl2N5O3 — CID 121399217

IUPAC3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccc(C(CNc2c(Cl)cc(-n3cnc(C)n3)cc2Cl)C(=O)O)cn1
InChIInChI=1S/C18H17Cl2N5O3/c1-10-23-9-25(24-10)12-5-14(19)17(15(20)6-12)22-8-13(18(26)27)11-3-4-16(28-2)21-7-11/h3-7,9,13,22H,8H2,1-2H3,(H,26,27)
InChIKeyBLKGJULIWHMWAU-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.57
Rot. Bonds7

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

3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid (PubChem CID 121399217) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid
PubChem CID121399217
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Name3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid
SMILESCOc1ccc(C(CNc2c(Cl)cc(-n3cnc(C)n3)cc2Cl)C(=O)O)cn1
InChIInChI=1S/C18H17Cl2N5O3/c1-10-23-9-25(24-10)12-5-14(19)17(15(20)6-12)22-8-13(18(26)27)11-3-4-16(28-2)21-7-11/h3-7,9,13,22H,8H2,1-2H3,(H,26,27)
InChIKeyBLKGJULIWHMWAU-UHFFFAOYSA-N
XLogP3.57
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoate
CID 121399204
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)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoic acid
CID 121399219

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid?
The IUPAC name of 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid (CID 121399217) is 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid.
What is the SMILES notation for 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid?
The canonical SMILES for 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid is COc1ccc(C(CNc2c(Cl)cc(-n3cnc(C)n3)cc2Cl)C(=O)O)cn1.
What is the InChIKey of 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid?
The InChIKey is BLKGJULIWHMWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c1-10-23-9-25(24-10)12-5-14(19)17(15(20)6-12)22-8-13(18(26)27)11-3-4-16(28-2)21-7-11/h3-7,9,13,22H,8H2,1-2H3,(H,26,27).
What are the key properties of 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid?
3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid has a molecular weight of 422.27 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)anilino]-2-(6-methoxy-3-pyridinyl)propanoic acid is sourced from PubChem (CID 121399217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).