1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide

C13H14Cl2N4O — CID 3794081

IUPAC1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide
SMILESCCCNC(=O)c1nc(C)n(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C13H14Cl2N4O/c1-3-6-16-13(20)12-17-8(2)19(18-12)11-7-9(14)4-5-10(11)15/h4-5,7H,3,6H2,1-2H3,(H,16,20)
InChIKeyLEOAIUGOFVMRMV-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.02
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide

1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide (PubChem CID 3794081) has the molecular formula C13H14Cl2N4O and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide
PubChem CID3794081
Molecular FormulaC13H14Cl2N4O
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide
SMILESCCCNC(=O)c1nc(C)n(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C13H14Cl2N4O/c1-3-6-16-13(20)12-17-8(2)19(18-12)11-7-9(14)4-5-10(11)15/h4-5,7H,3,6H2,1-2H3,(H,16,20)
InChIKeyLEOAIUGOFVMRMV-UHFFFAOYSA-N
XLogP3.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide (CID 3794081) is 1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide is CCCNC(=O)c1nc(C)n(-c2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide?
The InChIKey is LEOAIUGOFVMRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O/c1-3-6-16-13(20)12-17-8(2)19(18-12)11-7-9(14)4-5-10(11)15/h4-5,7H,3,6H2,1-2H3,(H,16,20).
What are the key properties of 1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide?
1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide has a molecular weight of 313.19 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-5-methyl-N-propyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 3794081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).