2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide

C19H20ClN5 — CID 155553395

IUPAC2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide
SMILESN/C(CCl)=N/CCCc1cn(-c2cccc(-c3ccccc3)c2)nn1
InChIInChI=1S/C19H20ClN5/c20-13-19(21)22-11-5-9-17-14-25(24-23-17)18-10-4-8-16(12-18)15-6-2-1-3-7-15/h1-4,6-8,10,12,14H,5,9,11,13H2,(H2,21,22)
InChIKeyKKRHFNFLOSUOPU-UHFFFAOYSA-N
MW353.86 g/mol
LogP3.46
Rot. Bonds7

About 2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide

2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide (PubChem CID 155553395) has the molecular formula C19H20ClN5 and a molecular weight of 353.86 g/mol. Its IUPAC name is 2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide
PubChem CID155553395
Molecular FormulaC19H20ClN5
Molecular Weight353.86 g/mol
Exact Mass353.14
IUPAC Name2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide
SMILESN/C(CCl)=N/CCCc1cn(-c2cccc(-c3ccccc3)c2)nn1
InChIInChI=1S/C19H20ClN5/c20-13-19(21)22-11-5-9-17-14-25(24-23-17)18-10-4-8-16(12-18)15-6-2-1-3-7-15/h1-4,6-8,10,12,14H,5,9,11,13H2,(H2,21,22)
InChIKeyKKRHFNFLOSUOPU-UHFFFAOYSA-N
XLogP3.46
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.86
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide (CID 155553395) is 2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide is N/C(CCl)=N/CCCc1cn(-c2cccc(-c3ccccc3)c2)nn1.
What is the InChIKey of 2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide?
The InChIKey is KKRHFNFLOSUOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5/c20-13-19(21)22-11-5-9-17-14-25(24-23-17)18-10-4-8-16(12-18)15-6-2-1-3-7-15/h1-4,6-8,10,12,14H,5,9,11,13H2,(H2,21,22).
What are the key properties of 2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide?
2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide has a molecular weight of 353.86 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[3-[1-(3-phenylphenyl)triazol-4-yl]propyl]ethanimidamide is sourced from PubChem (CID 155553395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).