5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide

C22H25N5O — CID 55886109

IUPAC5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)Nc3ccc(N4CCCC4)c(C)c3)c2C)c1
InChIInChI=1S/C22H25N5O/c1-15-7-6-8-19(13-15)27-17(3)21(24-25-27)22(28)23-18-9-10-20(16(2)14-18)26-11-4-5-12-26/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,23,28)
InChIKeyPXYKIOXZFSXNRM-UHFFFAOYSA-N
MW375.48 g/mol
LogP4.05
Rot. Bonds4

About 5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide

5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide (PubChem CID 55886109) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide
PubChem CID55886109
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide
SMILESCc1cccc(-n2nnc(C(=O)Nc3ccc(N4CCCC4)c(C)c3)c2C)c1
InChIInChI=1S/C22H25N5O/c1-15-7-6-8-19(13-15)27-17(3)21(24-25-27)22(28)23-18-9-10-20(16(2)14-18)26-11-4-5-12-26/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,23,28)
InChIKeyPXYKIOXZFSXNRM-UHFFFAOYSA-N
XLogP4.05
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.05
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-chlorophenyl)-5-methyl-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 60527463
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
5-methyl-1-(3-methylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]triazole-4-carboxamide
CID 55912526
1-[[4-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]phenyl]methyl]piperidine-3-carboxamide
CID 56507902
1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
5-methyl-1-(3-methylphenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)triazole-4-carboxamide
CID 55881868
1-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]cycloheptane-1-carboxylic acid
CID 120539004
1-(3-chloro-4-methylphenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 7184921
N-(3,4-dimethylphenyl)-1-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 7246289
5-(methoxymethyl)-N,1-bis(3-methylphenyl)triazole-4-carboxamide
CID 16651694
N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 55887228
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide (CID 55886109) is 5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide is Cc1cccc(-n2nnc(C(=O)Nc3ccc(N4CCCC4)c(C)c3)c2C)c1.
What is the InChIKey of 5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide?
The InChIKey is PXYKIOXZFSXNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-15-7-6-8-19(13-15)27-17(3)21(24-25-27)22(28)23-18-9-10-20(16(2)14-18)26-11-4-5-12-26/h6-10,13-14H,4-5,11-12H2,1-3H3,(H,23,28).
What are the key properties of 5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide?
5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide has a molecular weight of 375.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-methylphenyl)-N-(3-methyl-4-pyrrolidin-1-ylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 55886109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).