1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide

C21H25N5O — CID 45281067

IUPAC1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCNCc3ccccc3)n2)cc1C
InChIInChI=1S/C21H25N5O/c1-16-9-10-19(13-17(16)2)24-21(27)20-23-15-26(25-20)12-6-11-22-14-18-7-4-3-5-8-18/h3-5,7-10,13,15,22H,6,11-12,14H2,1-2H3,(H,24,27)
InChIKeyQASHIQGJWWYCTJ-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.33
Rot. Bonds8

About 1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide

1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 45281067) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID45281067
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCNCc3ccccc3)n2)cc1C
InChIInChI=1S/C21H25N5O/c1-16-9-10-19(13-17(16)2)24-21(27)20-23-15-26(25-20)12-6-11-22-14-18-7-4-3-5-8-18/h3-5,7-10,13,15,22H,6,11-12,14H2,1-2H3,(H,24,27)
InChIKeyQASHIQGJWWYCTJ-UHFFFAOYSA-N
XLogP3.33
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide (CID 45281067) is 1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(CCCNCc3ccccc3)n2)cc1C.
What is the InChIKey of 1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is QASHIQGJWWYCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-16-9-10-19(13-17(16)2)24-21(27)20-23-15-26(25-20)12-6-11-22-14-18-7-4-3-5-8-18/h3-5,7-10,13,15,22H,6,11-12,14H2,1-2H3,(H,24,27).
What are the key properties of 1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide?
1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 363.47 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45281067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).