(E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine

C18H18N6OS — CID 118081707

IUPAC(E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine
SMILESCC(C)O/N=C1\CCCc2nnc(-c3cnc(-c4cccnc4)s3)nc21
InChIInChI=1S/C18H18N6OS/c1-11(2)25-24-14-7-3-6-13-16(14)21-17(23-22-13)15-10-20-18(26-15)12-5-4-8-19-9-12/h4-5,8-11H,3,6-7H2,1-2H3/b24-14+
InChIKeyZOXJNJPPDQEFAD-ZVHZXABRSA-N
MW366.45 g/mol
LogP3.52
Rot. Bonds4

About (E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine

(E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine (PubChem CID 118081707) has the molecular formula C18H18N6OS and a molecular weight of 366.45 g/mol. Its IUPAC name is (E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine.

Molecular Properties

Compound Name(E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine
PubChem CID118081707
Molecular FormulaC18H18N6OS
Molecular Weight366.45 g/mol
Exact Mass366.13
IUPAC Name(E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine
SMILESCC(C)O/N=C1\CCCc2nnc(-c3cnc(-c4cccnc4)s3)nc21
InChIInChI=1S/C18H18N6OS/c1-11(2)25-24-14-7-3-6-13-16(14)21-17(23-22-13)15-10-20-18(26-15)12-5-4-8-19-9-12/h4-5,8-11H,3,6-7H2,1-2H3/b24-14+
InChIKeyZOXJNJPPDQEFAD-ZVHZXABRSA-N
XLogP3.52
TPSA86.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine?
The IUPAC name of (E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine (CID 118081707) is (E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine.
What is the SMILES notation for (E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine?
The canonical SMILES for (E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine is CC(C)O/N=C1\CCCc2nnc(-c3cnc(-c4cccnc4)s3)nc21.
What is the InChIKey of (E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine?
The InChIKey is ZOXJNJPPDQEFAD-ZVHZXABRSA-N. The full InChI is InChI=1S/C18H18N6OS/c1-11(2)25-24-14-7-3-6-13-16(14)21-17(23-22-13)15-10-20-18(26-15)12-5-4-8-19-9-12/h4-5,8-11H,3,6-7H2,1-2H3/b24-14+.
What are the key properties of (E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine?
(E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine has a molecular weight of 366.45 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine is sourced from PubChem (CID 118081707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).