N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide

C13H17N4O+ — CID 574178

IUPACN-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide
SMILESCCCCn1c[n+](NC(=O)c2ccccc2)cn1
InChIInChI=1S/C13H16N4O/c1-2-3-9-16-11-17(10-14-16)15-13(18)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3/p+1
InChIKeyWAJCQDBXVLSVLE-UHFFFAOYSA-O
MW245.31 g/mol
LogP1.35
Rot. Bonds5

About N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide

N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide (PubChem CID 574178) has the molecular formula C13H17N4O+ and a molecular weight of 245.31 g/mol. Its IUPAC name is N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide.

Molecular Properties

Compound NameN-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide
PubChem CID574178
Molecular FormulaC13H17N4O+
Molecular Weight245.31 g/mol
Exact Mass245.14
IUPAC NameN-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide
SMILESCCCCn1c[n+](NC(=O)c2ccccc2)cn1
InChIInChI=1S/C13H16N4O/c1-2-3-9-16-11-17(10-14-16)15-13(18)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3/p+1
InChIKeyWAJCQDBXVLSVLE-UHFFFAOYSA-O
XLogP1.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(10-pyrazol-1-yldecyl)benzamide
CID 14662167
1-octyl-1,2,4-triazol-4-ium-4-amine
CID 102465882
methyl benzoate;pentane
CID 142510193
N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide
CID 67405820
(E)-but-2-enedioic acid;N-propylbenzamide
CID 69498373
N-hept-2-ynylbenzamide
CID 102291976
N-(pyrazol-1-ylmethyl)benzamide
CID 70404120
benzohydrazide;propane
CID 90709051
N-ethylbenzamide
CID 160772566
hexane;1-phenylethanone
CID 160797049
N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111904534
N-[2-oxo-1-phenyl-2-(3-pyrazol-1-ylpropylamino)ethyl]benzamide
CID 55912679

Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide?
The IUPAC name of N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide (CID 574178) is N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide.
What is the SMILES notation for N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide?
The canonical SMILES for N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide is CCCCn1c[n+](NC(=O)c2ccccc2)cn1.
What is the InChIKey of N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide?
The InChIKey is WAJCQDBXVLSVLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16N4O/c1-2-3-9-16-11-17(10-14-16)15-13(18)12-7-5-4-6-8-12/h4-8,10-11H,2-3,9H2,1H3/p+1.
What are the key properties of N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide?
N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide has a molecular weight of 245.31 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide is sourced from PubChem (CID 574178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).