N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide

C15H20N6 — CID 111814482

IUPACN'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide
SMILESN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)N1CCCCC1
InChIInChI=1S/C15H20N6/c16-15(21-7-2-1-3-8-21)17-10-12-5-4-6-13(9-12)14-18-11-19-20-14/h4-6,9,11H,1-3,7-8,10H2,(H2,16,17)(H,18,19,20)
InChIKeyNJHHTWLVGULXPX-UHFFFAOYSA-N
MW284.37 g/mol
LogP1.77
Rot. Bonds3

About N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide

N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide (PubChem CID 111814482) has the molecular formula C15H20N6 and a molecular weight of 284.37 g/mol. Its IUPAC name is N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide
PubChem CID111814482
Molecular FormulaC15H20N6
Molecular Weight284.37 g/mol
Exact Mass284.17
IUPAC NameN'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide
SMILESN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)N1CCCCC1
InChIInChI=1S/C15H20N6/c16-15(21-7-2-1-3-8-21)17-10-12-5-4-6-13(9-12)14-18-11-19-20-14/h4-6,9,11H,1-3,7-8,10H2,(H2,16,17)(H,18,19,20)
InChIKeyNJHHTWLVGULXPX-UHFFFAOYSA-N
XLogP1.77
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814480
1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814422
N'-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026746
N'-[[3-(diethylaminomethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111051112
N-ethyl-2,2,3,3-tetramethyl-N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]azetidine-1-carboximidamide
CID 109451989
N'-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048101
N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide
CID 111049546
1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111791246
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795794
1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814478
N'-[[3-(difluoromethoxy)phenyl]methyl]piperidine-1-carboximidamide
CID 111093347
N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111052786

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide?
The IUPAC name of N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide (CID 111814482) is N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide.
What is the SMILES notation for N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide?
The canonical SMILES for N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide is N/C(=N\Cc1cccc(-c2ncn[nH]2)c1)N1CCCCC1.
What is the InChIKey of N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide?
The InChIKey is NJHHTWLVGULXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6/c16-15(21-7-2-1-3-8-21)17-10-12-5-4-6-13(9-12)14-18-11-19-20-14/h4-6,9,11H,1-3,7-8,10H2,(H2,16,17)(H,18,19,20).
What are the key properties of N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide?
N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide has a molecular weight of 284.37 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide is sourced from PubChem (CID 111814482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).