1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide

C20H17BrF3N5O2 — CID 55871898

IUPAC1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C20H17BrF3N5O2/c1-12-17(27-28-29(12)16-4-2-3-15(21)11-16)19(31)26-10-9-25-18(30)13-5-7-14(8-6-13)20(22,23)24/h2-8,11H,9-10H2,1H3,(H,25,30)(H,26,31)
InChIKeyNQQUEJVQSRTUHB-UHFFFAOYSA-N
MW496.29 g/mol
LogP3.52
Rot. Bonds6

About 1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide

1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide (PubChem CID 55871898) has the molecular formula C20H17BrF3N5O2 and a molecular weight of 496.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide
PubChem CID55871898
Molecular FormulaC20H17BrF3N5O2
Molecular Weight496.29 g/mol
Exact Mass495.05
IUPAC Name1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C20H17BrF3N5O2/c1-12-17(27-28-29(12)16-4-2-3-15(21)11-16)19(31)26-10-9-25-18(30)13-5-7-14(8-6-13)20(22,23)24/h2-8,11H,9-10H2,1H3,(H,25,30)(H,26,31)
InChIKeyNQQUEJVQSRTUHB-UHFFFAOYSA-N
XLogP3.52
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.29
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 55876130
N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide
CID 56586626
1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide
CID 55874451
1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide
CID 47299654
5-methyl-1-(3-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 31753634
1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 99813025
1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide
CID 119534305
1-(4-fluorophenyl)-5-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]triazole-4-carboxamide
CID 55803536
2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid
CID 119195533
1-(3-bromophenyl)-N-(dicyclopropylmethyl)-5-methyltriazole-4-carboxamide
CID 87024267
1-(3-bromophenyl)-N'-(5-bromothiophene-2-carbonyl)-5-methyltriazole-4-carbohydrazide
CID 55882084
1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 60527351

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide (CID 55871898) is 1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide is Cc1c(C(=O)NCCNC(=O)c2ccc(C(F)(F)F)cc2)nnn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide?
The InChIKey is NQQUEJVQSRTUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N5O2/c1-12-17(27-28-29(12)16-4-2-3-15(21)11-16)19(31)26-10-9-25-18(30)13-5-7-14(8-6-13)20(22,23)24/h2-8,11H,9-10H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide?
1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide has a molecular weight of 496.29 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 55871898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).