N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide

C19H20BrN5O — CID 56586626

IUPACN-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCCNc2ccccc2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C19H20BrN5O/c1-14-18(23-24-25(14)17-10-5-7-15(20)13-17)19(26)22-12-6-11-21-16-8-3-2-4-9-16/h2-5,7-10,13,21H,6,11-12H2,1H3,(H,22,26)
InChIKeyYEQVUXYWYXSSSO-UHFFFAOYSA-N
MW414.31 g/mol
LogP3.57
Rot. Bonds7

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

N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 56586626) has the molecular formula C19H20BrN5O and a molecular weight of 414.31 g/mol. Its IUPAC name is N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide
PubChem CID56586626
Molecular FormulaC19H20BrN5O
Molecular Weight414.31 g/mol
Exact Mass413.09
IUPAC NameN-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCCNc2ccccc2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C19H20BrN5O/c1-14-18(23-24-25(14)17-10-5-7-15(20)13-17)19(26)22-12-6-11-21-16-8-3-2-4-9-16/h2-5,7-10,13,21H,6,11-12H2,1H3,(H,22,26)
InChIKeyYEQVUXYWYXSSSO-UHFFFAOYSA-N
XLogP3.57
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 53.57
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)-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)-N-tert-butyl-5-methyltriazole-4-carboxamide
CID 47299654
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-(3-bromophenyl)-5-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]triazole-4-carboxamide
CID 55912587
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-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide
CID 46858155
1-(3-bromophenyl)-N'-(5-bromothiophene-2-carbonyl)-5-methyltriazole-4-carbohydrazide
CID 55882084
1-(3-chlorophenyl)-N-(3-ethoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858042
1-(3-bromophenyl)-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 60527351

Frequently Asked Questions

What is the IUPAC name of N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide (CID 56586626) is N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCCCNc2ccccc2)nnn1-c1cccc(Br)c1.
What is the InChIKey of N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is YEQVUXYWYXSSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O/c1-14-18(23-24-25(14)17-10-5-7-15(20)13-17)19(26)22-12-6-11-21-16-8-3-2-4-9-16/h2-5,7-10,13,21H,6,11-12H2,1H3,(H,22,26).
What are the key properties of N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide?
N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 414.31 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 56586626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).