(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

C18H18N6O2S — CID 118081737

IUPAC(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
SMILESCc1nc(-c2cccnc2)sc1-c1nnc2c(n1)/C(=N/OC(C)C)CCO2
InChIInChI=1S/C18H18N6O2S/c1-10(2)26-24-13-6-8-25-17-14(13)21-16(22-23-17)15-11(3)20-18(27-15)12-5-4-7-19-9-12/h4-5,7,9-10H,6,8H2,1-3H3/b24-13+
InChIKeyZKYSHWXAOPXFER-ZMOGYAJESA-N
MW382.45 g/mol
LogP3.28
Rot. Bonds4

About (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

(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 (PubChem CID 118081737) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118081737
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name(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
SMILESCc1nc(-c2cccnc2)sc1-c1nnc2c(n1)/C(=N/OC(C)C)CCO2
InChIInChI=1S/C18H18N6O2S/c1-10(2)26-24-13-6-8-25-17-14(13)21-16(22-23-17)15-11(3)20-18(27-15)12-5-4-7-19-9-12/h4-5,7,9-10H,6,8H2,1-3H3/b24-13+
InChIKeyZKYSHWXAOPXFER-ZMOGYAJESA-N
XLogP3.28
TPSA95.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(-c2cccnc2)sc1-c1nnc2c(n1)/C(=N/OC(C)C)CCO2.
What is the InChIKey of (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?
The InChIKey is ZKYSHWXAOPXFER-ZMOGYAJESA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-10(2)26-24-13-6-8-25-17-14(13)21-16(22-23-17)15-11(3)20-18(27-15)12-5-4-7-19-9-12/h4-5,7,9-10H,6,8H2,1-3H3/b24-13+.
What are the key properties of (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?
(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 has a molecular weight of 382.45 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118081737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).