N-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine

C16H15N5 — CID 166713871

IUPACN-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine
SMILESC=N/C(C)=C\Cc1ccc(-n2nnc3ccccc32)cn1
InChIInChI=1S/C16H15N5/c1-12(17-2)7-8-13-9-10-14(11-18-13)21-16-6-4-3-5-15(16)19-20-21/h3-7,9-11H,2,8H2,1H3/b12-7-
InChIKeyNDKSQOXBPGVNQG-GHXNOFRVSA-N
MW277.33 g/mol
LogP2.96
Rot. Bonds4

About N-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine

N-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine (PubChem CID 166713871) has the molecular formula C16H15N5 and a molecular weight of 277.33 g/mol. Its IUPAC name is N-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine.

Molecular Properties

Compound NameN-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine
PubChem CID166713871
Molecular FormulaC16H15N5
Molecular Weight277.33 g/mol
Exact Mass277.13
IUPAC NameN-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine
SMILESC=N/C(C)=C\Cc1ccc(-n2nnc3ccccc32)cn1
InChIInChI=1S/C16H15N5/c1-12(17-2)7-8-13-9-10-14(11-18-13)21-16-6-4-3-5-15(16)19-20-21/h3-7,9-11H,2,8H2,1H3/b12-7-
InChIKeyNDKSQOXBPGVNQG-GHXNOFRVSA-N
XLogP2.96
TPSA55.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine?
The IUPAC name of N-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine (CID 166713871) is N-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine.
What is the SMILES notation for N-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine?
The canonical SMILES for N-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine is C=N/C(C)=C\Cc1ccc(-n2nnc3ccccc32)cn1.
What is the InChIKey of N-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine?
The InChIKey is NDKSQOXBPGVNQG-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H15N5/c1-12(17-2)7-8-13-9-10-14(11-18-13)21-16-6-4-3-5-15(16)19-20-21/h3-7,9-11H,2,8H2,1H3/b12-7-.
What are the key properties of N-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine?
N-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine has a molecular weight of 277.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-[5-(benzotriazol-1-yl)-2-pyridinyl]but-2-en-2-yl]methanimine is sourced from PubChem (CID 166713871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).