1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide

C22H23N5O — CID 126420838

IUPAC1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCCn2ccc3ccccc32)nnn1Cc1ccccc1
InChIInChI=1S/C22H23N5O/c1-17-21(24-25-27(17)16-18-8-3-2-4-9-18)22(28)23-13-7-14-26-15-12-19-10-5-6-11-20(19)26/h2-6,8-12,15H,7,13-14,16H2,1H3,(H,23,28)
InChIKeyITCOGVDWGAZZQH-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.41
Rot. Bonds7

About 1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide

1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide (PubChem CID 126420838) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide
PubChem CID126420838
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCCn2ccc3ccccc32)nnn1Cc1ccccc1
InChIInChI=1S/C22H23N5O/c1-17-21(24-25-27(17)16-18-8-3-2-4-9-18)22(28)23-13-7-14-26-15-12-19-10-5-6-11-20(19)26/h2-6,8-12,15H,7,13-14,16H2,1H3,(H,23,28)
InChIKeyITCOGVDWGAZZQH-UHFFFAOYSA-N
XLogP3.41
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide (CID 126420838) is 1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCCCn2ccc3ccccc32)nnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide?
The InChIKey is ITCOGVDWGAZZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-17-21(24-25-27(17)16-18-8-3-2-4-9-18)22(28)23-13-7-14-26-15-12-19-10-5-6-11-20(19)26/h2-6,8-12,15H,7,13-14,16H2,1H3,(H,23,28).
What are the key properties of 1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide?
1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide has a molecular weight of 373.46 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3-indol-1-ylpropyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 126420838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).