ethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate

C24H24Cl4N8O4 — CID 139196984

IUPACethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Nc2cc(Cl)ccc2Cl)c1C.CCOC(=O)c1nnn(Nc2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/2C12H12Cl2N4O2/c2*1-3-20-12(19)11-7(2)18(17-15-11)16-10-6-8(13)4-5-9(10)14/h2*4-6,16H,3H2,1-2H3
InChIKeyFSXWLVUQULDCOV-UHFFFAOYSA-N
MW630.32 g/mol
LogP5.89
Rot. Bonds8

About ethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate

ethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate (PubChem CID 139196984) has the molecular formula C24H24Cl4N8O4 and a molecular weight of 630.32 g/mol. Its IUPAC name is ethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate
PubChem CID139196984
Molecular FormulaC24H24Cl4N8O4
Molecular Weight630.32 g/mol
Exact Mass628.07
IUPAC Nameethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Nc2cc(Cl)ccc2Cl)c1C.CCOC(=O)c1nnn(Nc2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/2C12H12Cl2N4O2/c2*1-3-20-12(19)11-7(2)18(17-15-11)16-10-6-8(13)4-5-9(10)14/h2*4-6,16H,3H2,1-2H3
InChIKeyFSXWLVUQULDCOV-UHFFFAOYSA-N
XLogP5.89
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.32
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

propyl 1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836328
ethyl 5-methyl-1-[(4-methylphenyl)sulfonylamino]triazole-4-carboxylate
CID 44603089
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109052
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
ethyl 6-chloro-1,2-benzoxazole-3-carboxylate
CID 10823088
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate
CID 88680000
1-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-(2,5-dichlorophenyl)-5-methyltriazole-4-carboxamide
CID 53335370
N-(2,5-dichlorophenyl)-1-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 53335205
ethyl 2-(2,5-dichlorophenyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 97057547

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate (CID 139196984) is ethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(Nc2cc(Cl)ccc2Cl)c1C.CCOC(=O)c1nnn(Nc2cc(Cl)ccc2Cl)c1C.
What is the InChIKey of ethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate?
The InChIKey is FSXWLVUQULDCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12Cl2N4O2/c2*1-3-20-12(19)11-7(2)18(17-15-11)16-10-6-8(13)4-5-9(10)14/h2*4-6,16H,3H2,1-2H3.
What are the key properties of ethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate?
ethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate has a molecular weight of 630.32 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,5-dichloroanilino)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 139196984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).