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

C16H15N7O3S2 — CID 123650024

IUPACN-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
SMILESCON=C1CCN(S(C)(=O)=O)c2nnc(-c3cnc(-c4cccnc4)s3)nc21
InChIInChI=1S/C16H15N7O3S2/c1-26-22-11-5-7-23(28(2,24)25)15-13(11)19-14(20-21-15)12-9-18-16(27-12)10-4-3-6-17-8-10/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyLKUDCIXVXFDVJD-UHFFFAOYSA-N
MW417.48 g/mol
LogP1.58
Rot. Bonds4

About 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

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 (PubChem CID 123650024) has the molecular formula C16H15N7O3S2 and a molecular weight of 417.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID123650024
Molecular FormulaC16H15N7O3S2
Molecular Weight417.48 g/mol
Exact Mass417.07
IUPAC NameN-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
SMILESCON=C1CCN(S(C)(=O)=O)c2nnc(-c3cnc(-c4cccnc4)s3)nc21
InChIInChI=1S/C16H15N7O3S2/c1-26-22-11-5-7-23(28(2,24)25)15-13(11)19-14(20-21-15)12-9-18-16(27-12)10-4-3-6-17-8-10/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyLKUDCIXVXFDVJD-UHFFFAOYSA-N
XLogP1.58
TPSA123.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

(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
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
5-methylsulfonyl-N-propan-2-yloxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydropyrido[2,3-b]pyrazin-8-imine
CID 123450393
(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)-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
(E)-N-ethoxy-6-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1-methylsulfonyl-2,3-dihydro-1,5-naphthyridin-4-imine
CID 118081561
(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
N-ethoxy-2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-imine
CID 123741490
(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
(NE)-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-4-methylsulfonyl-5,6-dihydro-[1,3]oxazolo[5,4-b]pyridin-7-ylidene]hydroxylamine
CID 118081791
(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)-N-ethoxy-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)-6,7-dihydro-5H-1,3-benzoxazol-4-imine
CID 118081752

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CON=C1CCN(S(C)(=O)=O)c2nnc(-c3cnc(-c4cccnc4)s3)nc21.
What is the InChIKey of 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?
The InChIKey is LKUDCIXVXFDVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O3S2/c1-26-22-11-5-7-23(28(2,24)25)15-13(11)19-14(20-21-15)12-9-18-16(27-12)10-4-3-6-17-8-10/h3-4,6,8-9H,5,7H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 417.48 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123650024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).