3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide

C17H21N5O — CID 167807379

IUPAC3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide
SMILESC=CC1CCCN(C(=O)Nc2ccccc2Cn2cncn2)C1
InChIInChI=1S/C17H21N5O/c1-2-14-6-5-9-21(10-14)17(23)20-16-8-4-3-7-15(16)11-22-13-18-12-19-22/h2-4,7-8,12-14H,1,5-6,9-11H2,(H,20,23)
InChIKeyDOKKKGJTYNMGBY-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.76
Rot. Bonds4

About 3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide

3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide (PubChem CID 167807379) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide
PubChem CID167807379
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide
SMILESC=CC1CCCN(C(=O)Nc2ccccc2Cn2cncn2)C1
InChIInChI=1S/C17H21N5O/c1-2-14-6-5-9-21(10-14)17(23)20-16-8-4-3-7-15(16)11-22-13-18-12-19-22/h2-4,7-8,12-14H,1,5-6,9-11H2,(H,20,23)
InChIKeyDOKKKGJTYNMGBY-UHFFFAOYSA-N
XLogP2.76
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopentane-1-carboxamide
CID 119861390
(2S)-2-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]hexanamide
CID 124846633
1-(5-methylthiophen-2-yl)sulfonyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-3-carboxamide
CID 55908279
3-ethyl-N-(2-ethylphenyl)piperidine-1-carboxamide
CID 86987456
2,4-dichloro-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 47064609
(3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945551
3-(2-fluorophenyl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 87031833
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 87031870
2-[2-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
CID 62536138
1-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1,4-dicarboxamide
CID 35669769
2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]acetamide
CID 55908008
1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318533

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide (CID 167807379) is 3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide is C=CC1CCCN(C(=O)Nc2ccccc2Cn2cncn2)C1.
What is the InChIKey of 3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is DOKKKGJTYNMGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-2-14-6-5-9-21(10-14)17(23)20-16-8-4-3-7-15(16)11-22-13-18-12-19-22/h2-4,7-8,12-14H,1,5-6,9-11H2,(H,20,23).
What are the key properties of 3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide?
3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 167807379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).