3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide

C13H11N5O — CID 114389091

IUPAC3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
SMILESNCC#Cc1cccc(C(=O)Nc2nccnn2)c1
InChIInChI=1S/C13H11N5O/c14-6-2-4-10-3-1-5-11(9-10)12(19)17-13-15-7-8-16-18-13/h1,3,5,7-9H,6,14H2,(H,15,17,18,19)
InChIKeyQVMJQXDIEXVHSA-UHFFFAOYSA-N
MW253.26 g/mol
LogP0.43
Rot. Bonds2

About 3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide

3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide (PubChem CID 114389091) has the molecular formula C13H11N5O and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
PubChem CID114389091
Molecular FormulaC13H11N5O
Molecular Weight253.26 g/mol
Exact Mass253.10
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
SMILESNCC#Cc1cccc(C(=O)Nc2nccnn2)c1
InChIInChI=1S/C13H11N5O/c14-6-2-4-10-3-1-5-11(9-10)12(19)17-13-15-7-8-16-18-13/h1,3,5,7-9H,6,14H2,(H,15,17,18,19)
InChIKeyQVMJQXDIEXVHSA-UHFFFAOYSA-N
XLogP0.43
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.43
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

3-(3-hydroxyprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389074
3-(3-aminoprop-1-ynyl)-N-(5-methyl-2-pyridinyl)benzamide
CID 60821779
4-(4-hydroxybut-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide
CID 114389040
N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide
CID 60865430
3-(3-aminoprop-1-ynyl)-N-cyclopentylbenzamide
CID 60821489
3-(3-aminoprop-1-ynyl)-N-(3-chloro-2-methylphenyl)benzamide
CID 60820716
3-(3-aminoprop-1-ynyl)-N-(2,5-dichlorophenyl)benzamide
CID 60821048
3-(3-aminoprop-1-ynyl)-N-(1-methylpyrazol-4-yl)benzamide
CID 60822281
3-(3-aminoprop-1-ynyl)-N-cyclopropylbenzamide
CID 60821167
3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide
CID 79046247
3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 60821177
3-(3-aminoprop-1-ynyl)-N-(2-chloro-5-methylphenyl)benzamide
CID 107629755

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide (CID 114389091) is 3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide is NCC#Cc1cccc(C(=O)Nc2nccnn2)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide?
The InChIKey is QVMJQXDIEXVHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O/c14-6-2-4-10-3-1-5-11(9-10)12(19)17-13-15-7-8-16-18-13/h1,3,5,7-9H,6,14H2,(H,15,17,18,19).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide?
3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide has a molecular weight of 253.26 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(1,2,4-triazin-3-yl)benzamide is sourced from PubChem (CID 114389091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).