(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

C17H16N6O2S — CID 118081712

IUPAC(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
SMILESCCCO/N=C1\CCOc2nnc(-c3cnc(-c4cccnc4)s3)nc21
InChIInChI=1S/C17H16N6O2S/c1-2-7-25-23-12-5-8-24-16-14(12)20-15(21-22-16)13-10-19-17(26-13)11-4-3-6-18-9-11/h3-4,6,9-10H,2,5,7-8H2,1H3/b23-12+
InChIKeyYTGQMMTXIBTFJC-FSJBWODESA-N
MW368.42 g/mol
LogP2.97
Rot. Bonds5

About (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

(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 (PubChem CID 118081712) has the molecular formula C17H16N6O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118081712
Molecular FormulaC17H16N6O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC Name(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
SMILESCCCO/N=C1\CCOc2nnc(-c3cnc(-c4cccnc4)s3)nc21
InChIInChI=1S/C17H16N6O2S/c1-2-7-25-23-12-5-8-24-16-14(12)20-15(21-22-16)13-10-19-17(26-13)11-4-3-6-18-9-11/h3-4,6,9-10H,2,5,7-8H2,1H3/b23-12+
InChIKeyYTGQMMTXIBTFJC-FSJBWODESA-N
XLogP2.97
TPSA95.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-prop-2-enoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydropyrano[3,2-e][1,2,4]triazin-5-imine
CID 118081713
(E)-1-methyl-N-propoxy-6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2,3-dihydro-1,5-naphthyridin-4-imine
CID 118081538
(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
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
(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
8-methylsulfonyl-N-prop-2-enoxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydropyrido[3,2-e][1,2,4]triazin-5-imine
CID 123676120
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
(E)-N-ethoxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine
CID 118081752
N-methoxy-8-methylsulfonyl-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydropyrido[3,2-e][1,2,4]triazin-5-imine
CID 123650024
(E)-8-methylsulfonyl-N-propan-2-yloxy-3-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydropyrido[3,2-e][1,2,4]triazin-5-imine
CID 118081723
(E)-N-methoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydropyrano[2,3-b]pyrazin-8-imine
CID 118081634
N-ethoxy-6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2,3-dihydropyrano[3,2-b]pyridin-4-imine
CID 123154926

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCO/N=C1\CCOc2nnc(-c3cnc(-c4cccnc4)s3)nc21.
What is the InChIKey of (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?
The InChIKey is YTGQMMTXIBTFJC-FSJBWODESA-N. The full InChI is InChI=1S/C17H16N6O2S/c1-2-7-25-23-12-5-8-24-16-14(12)20-15(21-22-16)13-10-19-17(26-13)11-4-3-6-18-9-11/h3-4,6,9-10H,2,5,7-8H2,1H3/b23-12+.
What are the key properties of (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?
(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 has a molecular weight of 368.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118081712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).