4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride

C14H14ClN5 — CID 82253488

IUPAC4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C14H13N5.ClH/c15-14(16)11-7-5-10(6-8-11)9-19-13-4-2-1-3-12(13)17-18-19;/h1-8H,9H2,(H3,15,16);1H
InChIKeyVBVHBTIVSMPRJI-UHFFFAOYSA-N
MW287.75 g/mol
LogP2.19
Rot. Bonds3

About 4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride

4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride (PubChem CID 82253488) has the molecular formula C14H14ClN5 and a molecular weight of 287.75 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride
PubChem CID82253488
Molecular FormulaC14H14ClN5
Molecular Weight287.75 g/mol
Exact Mass287.09
IUPAC Name4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(Cn2nnc3ccccc32)cc1
InChIInChI=1S/C14H13N5.ClH/c15-14(16)11-7-5-10(6-8-11)9-19-13-4-2-1-3-12(13)17-18-19;/h1-8H,9H2,(H3,15,16);1H
InChIKeyVBVHBTIVSMPRJI-UHFFFAOYSA-N
XLogP2.19
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 52.19
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride (CID 82253488) is 4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(Cn2nnc3ccccc32)cc1.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride?
The InChIKey is VBVHBTIVSMPRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5.ClH/c15-14(16)11-7-5-10(6-8-11)9-19-13-4-2-1-3-12(13)17-18-19;/h1-8H,9H2,(H3,15,16);1H.
What are the key properties of 4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride?
4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride has a molecular weight of 287.75 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 82253488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).