1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide

C22H25N5O — CID 71802853

IUPAC1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide
SMILESCCc1ccc(-n2cc(C(=O)NCc3ccc(N4CCCC4)cc3)nn2)cc1
InChIInChI=1S/C22H25N5O/c1-2-17-5-11-20(12-6-17)27-16-21(24-25-27)22(28)23-15-18-7-9-19(10-8-18)26-13-3-4-14-26/h5-12,16H,2-4,13-15H2,1H3,(H,23,28)
InChIKeyLHDRFPKCRCRFJM-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.36
Rot. Bonds6

About 1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide

1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide (PubChem CID 71802853) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide
PubChem CID71802853
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide
SMILESCCc1ccc(-n2cc(C(=O)NCc3ccc(N4CCCC4)cc3)nn2)cc1
InChIInChI=1S/C22H25N5O/c1-2-17-5-11-20(12-6-17)27-16-21(24-25-27)22(28)23-15-18-7-9-19(10-8-18)26-13-3-4-14-26/h5-12,16H,2-4,13-15H2,1H3,(H,23,28)
InChIKeyLHDRFPKCRCRFJM-UHFFFAOYSA-N
XLogP3.36
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylphenyl)-N-[(4-ethylphenyl)methyl]triazole-4-carboxamide
CID 53332726
1-(4-ethylphenyl)-N-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 53332740
1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]triazole-4-carboxamide
CID 53332727
1-(4-ethylphenyl)-N-[(3-methylphenyl)methyl]triazole-4-carboxamide
CID 53332768
1-(4-ethylphenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 17015529
N-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 38957071
1-(4-ethylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazole-4-carboxamide
CID 95183308
1-(4-ethylphenyl)triazole-4-carbonyl chloride
CID 91895179
N-benzyl-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 13413916
1-phenyl-N-[(4-piperidin-1-ylphenyl)methyl]pyrazole-3-carboxamide
CID 71685669
1-(4-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 86830436
1-(4-fluoro-3-methylphenyl)-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 53332669

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide (CID 71802853) is 1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide is CCc1ccc(-n2cc(C(=O)NCc3ccc(N4CCCC4)cc3)nn2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide?
The InChIKey is LHDRFPKCRCRFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-2-17-5-11-20(12-6-17)27-16-21(24-25-27)22(28)23-15-18-7-9-19(10-8-18)26-13-3-4-14-26/h5-12,16H,2-4,13-15H2,1H3,(H,23,28).
What are the key properties of 1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide?
1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide has a molecular weight of 375.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 71802853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).