1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide

C21H22BrN5O — CID 56556273

IUPAC1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCC(C)C3)cc2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C21H22BrN5O/c1-14-10-11-26(13-14)18-8-6-17(7-9-18)23-21(28)20-15(2)27(25-24-20)19-5-3-4-16(22)12-19/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,28)
InChIKeyJQMLGZBDQQNMQU-UHFFFAOYSA-N
MW440.35 g/mol
LogP4.44
Rot. Bonds4

About 1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide

1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide (PubChem CID 56556273) has the molecular formula C21H22BrN5O and a molecular weight of 440.35 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide
PubChem CID56556273
Molecular FormulaC21H22BrN5O
Molecular Weight440.35 g/mol
Exact Mass439.10
IUPAC Name1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3CCC(C)C3)cc2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C21H22BrN5O/c1-14-10-11-26(13-14)18-8-6-17(7-9-18)23-21(28)20-15(2)27(25-24-20)19-5-3-4-16(22)12-19/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,28)
InChIKeyJQMLGZBDQQNMQU-UHFFFAOYSA-N
XLogP4.44
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-N-(dicyclopropylmethyl)-5-methyltriazole-4-carboxamide
CID 87024267
1-(3-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 60527463
5-methyl-1-(3-methylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]triazole-4-carboxamide
CID 55912526
1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide
CID 47299654
3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56556215
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560541
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
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)-5-methyl-N-(3-methyl-2-pyridinyl)triazole-4-carboxamide
CID 55870754
5-methyl-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55846970
1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide (CID 56556273) is 1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(N3CCC(C)C3)cc2)nnn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide?
The InChIKey is JQMLGZBDQQNMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O/c1-14-10-11-26(13-14)18-8-6-17(7-9-18)23-21(28)20-15(2)27(25-24-20)19-5-3-4-16(22)12-19/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,28).
What are the key properties of 1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide?
1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide has a molecular weight of 440.35 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-methyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 56556273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).