1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide

C16H22N6O — CID 72912956

IUPAC1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)NCc1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C16H22N6O/c1-22-10-4-2-3-5-13(22)16(23)18-11-14-19-15(21-20-14)12-6-8-17-9-7-12/h6-9,13H,2-5,10-11H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyPMWYCTRVGUNMGN-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.36
Rot. Bonds4

About 1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide

1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide (PubChem CID 72912956) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide
PubChem CID72912956
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide
SMILESCN1CCCCCC1C(=O)NCc1nc(-c2ccncc2)n[nH]1
InChIInChI=1S/C16H22N6O/c1-22-10-4-2-3-5-13(22)16(23)18-11-14-19-15(21-20-14)12-6-8-17-9-7-12/h6-9,13H,2-5,10-11H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyPMWYCTRVGUNMGN-UHFFFAOYSA-N
XLogP1.36
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-benzoyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]piperidine-2-carboxamide
CID 131929739
methyl 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]piperidine-1-carboxylate
CID 90651139
trans-(1S,3S)-3-hydroxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide
CID 91776859
5-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]pyrazine-2-carboxamide
CID 46958783
1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide
CID 72916172
(2R)-1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide
CID 97145298
4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 56523566
tert-butyl N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]carbamate
CID 71124077
1-acetyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazaspiro[5.5]undecane-4-carboxamide
CID 128738142
(2S)-2-(azepan-1-yl)-N-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]propanamide
CID 97218734
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methylazepane-2-carboxamide
CID 72919277

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide?
The IUPAC name of 1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide (CID 72912956) is 1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide?
The canonical SMILES for 1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide is CN1CCCCCC1C(=O)NCc1nc(-c2ccncc2)n[nH]1.
What is the InChIKey of 1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide?
The InChIKey is PMWYCTRVGUNMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-22-10-4-2-3-5-13(22)16(23)18-11-14-19-15(21-20-14)12-6-8-17-9-7-12/h6-9,13H,2-5,10-11H2,1H3,(H,18,23)(H,19,20,21).
What are the key properties of 1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide?
1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-2-carboxamide is sourced from PubChem (CID 72912956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).