1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide

C21H18Cl2N4O2 — CID 86900019

IUPAC1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESC#CCOc1ccc(N(C)C(=O)c2nc(CC)n(-c3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C21H18Cl2N4O2/c1-4-13-29-15-11-9-14(10-12-15)26(3)21(28)20-24-18(5-2)27(25-20)19-16(22)7-6-8-17(19)23/h1,6-12H,5,13H2,2-3H3
InChIKeySZXFXLMSUBUWBE-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.43
Rot. Bonds6

About 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide

1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 86900019) has the molecular formula C21H18Cl2N4O2 and a molecular weight of 429.31 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID86900019
Molecular FormulaC21H18Cl2N4O2
Molecular Weight429.31 g/mol
Exact Mass428.08
IUPAC Name1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide
SMILESC#CCOc1ccc(N(C)C(=O)c2nc(CC)n(-c3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C21H18Cl2N4O2/c1-4-13-29-15-11-9-14(10-12-15)26(3)21(28)20-24-18(5-2)27(25-20)19-16(22)7-6-8-17(19)23/h1,6-12H,5,13H2,2-3H3
InChIKeySZXFXLMSUBUWBE-UHFFFAOYSA-N
XLogP4.43
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652653
N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 84593484
1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(2-methylsulfonylethyl)-1,2,4-triazole-3-carboxamide
CID 86886763
1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide
CID 86939389
N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide
CID 86900039
3-bromo-N-methyl-N-(4-prop-2-ynoxyphenyl)pyridine-2-carboxamide
CID 100624954
N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide
CID 84587409
3-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249708
2-[[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazole-3-carbonyl]amino]-2-methylpropanoic acid
CID 119187607
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-ethyl-1,2,4-triazol-3-yl]methanone
CID 119410071
4-ethoxy-N,3-dimethyl-N-(4-prop-2-ynoxyphenyl)benzamide
CID 86938319
3-[(4-cyanophenoxy)methyl]-N-methyl-N-(4-prop-2-ynoxyphenyl)benzamide
CID 86954216

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide (CID 86900019) is 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide is C#CCOc1ccc(N(C)C(=O)c2nc(CC)n(-c3c(Cl)cccc3Cl)n2)cc1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is SZXFXLMSUBUWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O2/c1-4-13-29-15-11-9-14(10-12-15)26(3)21(28)20-24-18(5-2)27(25-20)19-16(22)7-6-8-17(19)23/h1,6-12H,5,13H2,2-3H3.
What are the key properties of 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide?
1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 429.31 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 86900019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).