N'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide

C16H14ClN5 — CID 6342903

IUPACN'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide
SMILESClc1ccc(/C(=N\Cc2ccccc2)Nn2cncn2)cc1
InChIInChI=1S/C16H14ClN5/c17-15-8-6-14(7-9-15)16(21-22-12-18-11-20-22)19-10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,19,21)
InChIKeyBTOIMOSJMVWYLT-UHFFFAOYSA-N
MW311.78 g/mol
LogP3.12
Rot. Bonds4

About N'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide

N'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide (PubChem CID 6342903) has the molecular formula C16H14ClN5 and a molecular weight of 311.78 g/mol. Its IUPAC name is N'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide
PubChem CID6342903
Molecular FormulaC16H14ClN5
Molecular Weight311.78 g/mol
Exact Mass311.09
IUPAC NameN'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide
SMILESClc1ccc(/C(=N\Cc2ccccc2)Nn2cncn2)cc1
InChIInChI=1S/C16H14ClN5/c17-15-8-6-14(7-9-15)16(21-22-12-18-11-20-22)19-10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,19,21)
InChIKeyBTOIMOSJMVWYLT-UHFFFAOYSA-N
XLogP3.12
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl N-benzyl-3-(4-chlorophenyl)-3-oxo-2-(1,2,4-triazol-1-yl)propanimidothioate
CID 7223756
1-(4-chlorophenyl)-3-phenyl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 13259212
N'-benzyl-N-methoxybenzenecarboximidamide
CID 118529903
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196812
4-chloro-N-[1-oxo-3-phenyl-1-[4-(1,2,4-triazol-1-yl)anilino]propan-2-yl]benzamide
CID 55909729
1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111071760
4-(4-chlorophenyl)-4-hydroxy-1-(1,2,4-triazol-1-yl)but-3-en-2-one
CID 171316137
N-[N-benzyl-C-(1-phenylethenyl)carbonimidoyl]acetamide;1-chloro-4-methylbenzene
CID 143534895
4-(4-chlorophenyl)-N'-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 119147445
(E)-N-phenylmethoxy-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanimine
CID 42935131
1-ethyl-3-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111134206
2-chloro-1-(4-chlorophenyl)-N-(3-phenoxypropyl)-2-(1,2,4-triazol-1-yl)ethanimine
CID 88692892

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide?
The IUPAC name of N'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide (CID 6342903) is N'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide.
What is the SMILES notation for N'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide?
The canonical SMILES for N'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide is Clc1ccc(/C(=N\Cc2ccccc2)Nn2cncn2)cc1.
What is the InChIKey of N'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide?
The InChIKey is BTOIMOSJMVWYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5/c17-15-8-6-14(7-9-15)16(21-22-12-18-11-20-22)19-10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,19,21).
What are the key properties of N'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide?
N'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide has a molecular weight of 311.78 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-4-chloro-N-(1,2,4-triazol-1-yl)benzenecarboximidamide is sourced from PubChem (CID 6342903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).