1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide

C19H17BrF3N5O — CID 55876130

IUPAC1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)nnn1-c1cccc(Br)c1
InChIInChI=1S/C19H17BrF3N5O/c1-11-17(25-26-28(11)14-6-4-5-13(20)10-14)18(29)24-15-9-12(19(21,22)23)7-8-16(15)27(2)3/h4-10H,1-3H3,(H,24,29)
InChIKeyIJCYTXLYIITFNQ-UHFFFAOYSA-N
MW468.28 g/mol
LogP4.68
Rot. Bonds4

About 1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide

1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide (PubChem CID 55876130) has the molecular formula C19H17BrF3N5O and a molecular weight of 468.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide
PubChem CID55876130
Molecular FormulaC19H17BrF3N5O
Molecular Weight468.28 g/mol
Exact Mass467.06
IUPAC Name1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)nnn1-c1cccc(Br)c1
InChIInChI=1S/C19H17BrF3N5O/c1-11-17(25-26-28(11)14-6-4-5-13(20)10-14)18(29)24-15-9-12(19(21,22)23)7-8-16(15)27(2)3/h4-10H,1-3H3,(H,24,29)
InChIKeyIJCYTXLYIITFNQ-UHFFFAOYSA-N
XLogP4.68
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.28
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide
CID 55871898
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CID 99813025
1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 60527351
1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide
CID 47299654
5-methyl-1-phenyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 15944104
1-(3-bromophenyl)-5-methyl-N-(3-methyl-2-pyridinyl)triazole-4-carboxamide
CID 55870754
1-(3-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16648432
1-(3,4-dimethylphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 2144863
1-(3-bromophenyl)-N-(2,5-diethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55875233
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 78778889
1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide
CID 56571557
N-(4-ethoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 7184521

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide (CID 55876130) is 1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2cc(C(F)(F)F)ccc2N(C)C)nnn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide?
The InChIKey is IJCYTXLYIITFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N5O/c1-11-17(25-26-28(11)14-6-4-5-13(20)10-14)18(29)24-15-9-12(19(21,22)23)7-8-16(15)27(2)3/h4-10H,1-3H3,(H,24,29).
What are the key properties of 1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide?
1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide has a molecular weight of 468.28 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55876130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).