1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide

C17H11Cl2F3N4O2 — CID 1473997

IUPAC1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H11Cl2F3N4O2/c1-9-23-15(25-26(9)13-7-10(18)6-11(19)8-13)16(27)24-12-2-4-14(5-3-12)28-17(20,21)22/h2-8H,1H3,(H,24,27)
InChIKeyRURNYQCOMYAROR-UHFFFAOYSA-N
MW431.20 g/mol
LogP5.03
Rot. Bonds4

About 1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide

1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 1473997) has the molecular formula C17H11Cl2F3N4O2 and a molecular weight of 431.20 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID1473997
Molecular FormulaC17H11Cl2F3N4O2
Molecular Weight431.20 g/mol
Exact Mass430.02
IUPAC Name1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H11Cl2F3N4O2/c1-9-23-15(25-26(9)13-7-10(18)6-11(19)8-13)16(27)24-12-2-4-14(5-3-12)28-17(20,21)22/h2-8H,1H3,(H,24,27)
InChIKeyRURNYQCOMYAROR-UHFFFAOYSA-N
XLogP5.03
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.20
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide (CID 1473997) is 1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is RURNYQCOMYAROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F3N4O2/c1-9-23-15(25-26(9)13-7-10(18)6-11(19)8-13)16(27)24-12-2-4-14(5-3-12)28-17(20,21)22/h2-8H,1H3,(H,24,27).
What are the key properties of 1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide?
1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 431.20 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-5-methyl-N-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 1473997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).