1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide

C19H12Cl2F6N4O — CID 10311263

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C19H12Cl2F6N4O/c20-14-4-2-1-3-11(14)8-28-17(32)15-16(21)31(30-29-15)9-10-5-12(18(22,23)24)7-13(6-10)19(25,26)27/h1-7H,8-9H2,(H,28,32)
InChIKeyKZFLHCLYLDUMHX-UHFFFAOYSA-N
MW497.23 g/mol
LogP5.60
Rot. Bonds5

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide (PubChem CID 10311263) has the molecular formula C19H12Cl2F6N4O and a molecular weight of 497.23 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
PubChem CID10311263
Molecular FormulaC19H12Cl2F6N4O
Molecular Weight497.23 g/mol
Exact Mass496.03
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1Cl)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C19H12Cl2F6N4O/c20-14-4-2-1-3-11(14)8-28-17(32)15-16(21)31(30-29-15)9-10-5-12(18(22,23)24)7-13(6-10)19(25,26)27/h1-7H,8-9H2,(H,28,32)
InChIKeyKZFLHCLYLDUMHX-UHFFFAOYSA-N
XLogP5.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.23
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazole-4-carboxamide
CID 87716601
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chloro-4-fluorophenyl)methyl]-5-(dimethylamino)triazole-4-carboxamide
CID 10239445
5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 7385903
tert-butyl N-[2-[[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazole-4-carbonyl]-[(2-chlorophenyl)methyl]amino]ethyl]carbamate
CID 10129334
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2-chlorophenyl)methyl]-N-methyl-5-morpholin-4-yltriazole-4-carboxamide
CID 58673168
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-butoxy-N-[(2-chlorophenyl)methyl]-N-methyltriazole-4-carboxamide
CID 58673136
N'-[3,5-bis(trifluoromethyl)phenyl]-N-[(2-chlorophenyl)methyl]oxamide
CID 108506154
[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-[3-(2-chlorophenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]methanone
CID 10312020
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-phenyltriazole-4-carboxamide
CID 58673177
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-chlorophenyl)-N-methyl-5-(4-methylsulfonylpiperazin-1-yl)triazole-4-carboxamide
CID 58673174
1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chlorotriazol-4-yl]-3-(2-chlorophenyl)prop-2-yn-1-ol
CID 21087776
4-amino-3-N-[(2-chlorophenyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]-1,2-thiazole-3,5-dicarboxamide
CID 46395379

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide (CID 10311263) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide is O=C(NCc1ccccc1Cl)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is KZFLHCLYLDUMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F6N4O/c20-14-4-2-1-3-11(14)8-28-17(32)15-16(21)31(30-29-15)9-10-5-12(18(22,23)24)7-13(6-10)19(25,26)27/h1-7H,8-9H2,(H,28,32).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 497.23 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 10311263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).