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

C16H14N6OS — CID 118081704

IUPAC(E)-N-methoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine
SMILESCO/N=C1\CCCc2nnc(-c3cnc(-c4cccnc4)s3)nc21
InChIInChI=1S/C16H14N6OS/c1-23-22-12-6-2-5-11-14(12)19-15(21-20-11)13-9-18-16(24-13)10-4-3-7-17-8-10/h3-4,7-9H,2,5-6H2,1H3/b22-12+
InChIKeyAAXKSTAAFYZCPZ-WSDLNYQXSA-N
MW338.40 g/mol
LogP2.74
Rot. Bonds3

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

(E)-N-methoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine (PubChem CID 118081704) has the molecular formula C16H14N6OS and a molecular weight of 338.40 g/mol. Its IUPAC name is (E)-N-methoxy-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-methoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine
PubChem CID118081704
Molecular FormulaC16H14N6OS
Molecular Weight338.40 g/mol
Exact Mass338.09
IUPAC Name(E)-N-methoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine
SMILESCO/N=C1\CCCc2nnc(-c3cnc(-c4cccnc4)s3)nc21
InChIInChI=1S/C16H14N6OS/c1-23-22-12-6-2-5-11-14(12)19-15(21-20-11)13-9-18-16(24-13)10-4-3-7-17-8-10/h3-4,7-9H,2,5-6H2,1H3/b22-12+
InChIKeyAAXKSTAAFYZCPZ-WSDLNYQXSA-N
XLogP2.74
TPSA86.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.74
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methoxy-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-methoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine (CID 118081704) is (E)-N-methoxy-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-methoxy-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-methoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine is CO/N=C1\CCCc2nnc(-c3cnc(-c4cccnc4)s3)nc21.
What is the InChIKey of (E)-N-methoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine?
The InChIKey is AAXKSTAAFYZCPZ-WSDLNYQXSA-N. The full InChI is InChI=1S/C16H14N6OS/c1-23-22-12-6-2-5-11-14(12)19-15(21-20-11)13-9-18-16(24-13)10-4-3-7-17-8-10/h3-4,7-9H,2,5-6H2,1H3/b22-12+.
What are the key properties of (E)-N-methoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine?
(E)-N-methoxy-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 338.40 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methoxy-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 118081704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).