1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide

C14H17BrN4O — CID 47299654

IUPAC1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NC(C)(C)C)nnn1-c1cccc(Br)c1
InChIInChI=1S/C14H17BrN4O/c1-9-12(13(20)16-14(2,3)4)17-18-19(9)11-7-5-6-10(15)8-11/h5-8H,1-4H3,(H,16,20)
InChIKeyGBATYIAMUBBPOJ-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.87
Rot. Bonds2

About 1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide

1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide (PubChem CID 47299654) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide
PubChem CID47299654
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NC(C)(C)C)nnn1-c1cccc(Br)c1
InChIInChI=1S/C14H17BrN4O/c1-9-12(13(20)16-14(2,3)4)17-18-19(9)11-7-5-6-10(15)8-11/h5-8H,1-4H3,(H,16,20)
InChIKeyGBATYIAMUBBPOJ-UHFFFAOYSA-N
XLogP2.87
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-amino-2,4-dimethylpentan-2-yl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide;hydrochloride
CID 119597999
1-(3-bromophenyl)-N-(dicyclopropylmethyl)-5-methyltriazole-4-carboxamide
CID 87024267
N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide
CID 56586626
1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 60527351
1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 99813025
1-(3-bromophenyl)-N'-(5-bromothiophene-2-carbonyl)-5-methyltriazole-4-carbohydrazide
CID 55882084
1-(3-bromophenyl)-5-methyl-N-(3-methyl-2-pyridinyl)triazole-4-carboxamide
CID 55870754
1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide
CID 55871898
1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide
CID 55874451
1-(3-bromophenyl)-5-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]triazole-4-carboxamide
CID 55874489
1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide
CID 56571557
1-(3-bromophenyl)-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 55876130

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide (CID 47299654) is 1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NC(C)(C)C)nnn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide?
The InChIKey is GBATYIAMUBBPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-9-12(13(20)16-14(2,3)4)17-18-19(9)11-7-5-6-10(15)8-11/h5-8H,1-4H3,(H,16,20).
What are the key properties of 1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide?
1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide has a molecular weight of 337.22 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 47299654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).