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

C19H20N6OS — CID 123989234

IUPAC3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propoxy-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine
SMILESCCCON=C1CCCc2nnc(-c3sc(-c4cccnc4)nc3C)nc21
InChIInChI=1S/C19H20N6OS/c1-3-10-26-25-15-8-4-7-14-16(15)22-18(24-23-14)17-12(2)21-19(27-17)13-6-5-9-20-11-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3
InChIKeyVYINISQVOFJIDJ-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.83
Rot. Bonds5

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

3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propoxy-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine (PubChem CID 123989234) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propoxy-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine.

Molecular Properties

Compound Name3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propoxy-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine
PubChem CID123989234
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propoxy-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine
SMILESCCCON=C1CCCc2nnc(-c3sc(-c4cccnc4)nc3C)nc21
InChIInChI=1S/C19H20N6OS/c1-3-10-26-25-15-8-4-7-14-16(15)22-18(24-23-14)17-12(2)21-19(27-17)13-6-5-9-20-11-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3
InChIKeyVYINISQVOFJIDJ-UHFFFAOYSA-N
XLogP3.83
TPSA86.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-ethoxy-8-methyl-3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydropyrido[3,2-e][1,2,4]triazin-5-imine
CID 118081741
N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzothiazol-4-imine
CID 123375991
(E)-5-methyl-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propoxy-6,7-dihydropyrido[2,3-b]pyrazin-8-imine
CID 118081640
(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
(E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,3,3-trifluoropropoxy)-6,7-dihydro-5H-quinolin-8-imine
CID 118081574
N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine
CID 123360423
(E)-N-(2,2-difluoropropoxy)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine
CID 118081603
(E)-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-(3,4,4-trifluorobut-3-enoxy)-6,7-dihydro-5H-quinolin-8-imine
CID 118081579
(E)-3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propan-2-yloxy-6,7-dihydropyrano[3,2-e][1,2,4]triazin-5-imine
CID 118081737
(E)-N-propoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydropyrano[3,2-e][1,2,4]triazin-5-imine
CID 118081712
N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydropyrano[2,3-b]pyrazin-8-imine
CID 123620363
N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-quinolin-8-imine
CID 123211049

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propoxy-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine?
The IUPAC name of 3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propoxy-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine (CID 123989234) is 3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propoxy-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine.
What is the SMILES notation for 3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propoxy-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine?
The canonical SMILES for 3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propoxy-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine is CCCON=C1CCCc2nnc(-c3sc(-c4cccnc4)nc3C)nc21.
What is the InChIKey of 3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propoxy-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine?
The InChIKey is VYINISQVOFJIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-3-10-26-25-15-8-4-7-14-16(15)22-18(24-23-14)17-12(2)21-19(27-17)13-6-5-9-20-11-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propoxy-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine?
3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propoxy-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine has a molecular weight of 380.48 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-propoxy-7,8-dihydro-6H-1,2,4-benzotriazin-5-imine is sourced from PubChem (CID 123989234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).