2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

C15H17N5O — CID 62103795

IUPAC2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1C#CCN)c1nncn1C
InChIInChI=1S/C15H17N5O/c1-11(14-19-17-10-20(14)2)18-15(21)13-8-4-3-6-12(13)7-5-9-16/h3-4,6,8,10-11H,9,16H2,1-2H3,(H,18,21)
InChIKeyCIQMQPQQVJDOAX-UHFFFAOYSA-N
MW283.34 g/mol
LogP0.62
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide

2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 62103795) has the molecular formula C15H17N5O and a molecular weight of 283.34 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID62103795
Molecular FormulaC15H17N5O
Molecular Weight283.34 g/mol
Exact Mass283.14
IUPAC Name2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1C#CCN)c1nncn1C
InChIInChI=1S/C15H17N5O/c1-11(14-19-17-10-20(14)2)18-15(21)13-8-4-3-6-12(13)7-5-9-16/h3-4,6,8,10-11H,9,16H2,1-2H3,(H,18,21)
InChIKeyCIQMQPQQVJDOAX-UHFFFAOYSA-N
XLogP0.62
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.34
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
CID 60941368
2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 54878197
2,3-difluoro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62659999
2-benzylsulfonyl-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 131951150
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
CID 62117174
2-(3-aminoprop-1-ynyl)-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]benzamide
CID 103113288
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]quinoxaline-5-carboxamide
CID 131925216
2-(3-aminoprop-1-ynyl)-N-methylbenzamide
CID 60820705
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
CID 43706336
2-(3-aminoprop-1-ynyl)-N-(1-cyclopropylpropan-2-yl)benzamide
CID 63996577
5-amino-2-chloro-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62117116
6-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 103543064

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 62103795) is 2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is CC(NC(=O)c1ccccc1C#CCN)c1nncn1C.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is CIQMQPQQVJDOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O/c1-11(14-19-17-10-20(14)2)18-15(21)13-8-4-3-6-12(13)7-5-9-16/h3-4,6,8,10-11H,9,16H2,1-2H3,(H,18,21).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 283.34 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 62103795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).