(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

C18H19N7O3S2 — CID 118081723

IUPAC(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
SMILESCC(C)O/N=C1\CCN(S(C)(=O)=O)c2nnc(-c3cnc(-c4cccnc4)s3)nc21
InChIInChI=1S/C18H19N7O3S2/c1-11(2)28-24-13-6-8-25(30(3,26)27)17-15(13)21-16(22-23-17)14-10-20-18(29-14)12-5-4-7-19-9-12/h4-5,7,9-11H,6,8H2,1-3H3/b24-13+
InChIKeyPCMBVWLYEDCHGG-ZMOGYAJESA-N
MW445.53 g/mol
LogP2.36
Rot. Bonds5

About (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

(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 (PubChem CID 118081723) has the molecular formula C18H19N7O3S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118081723
Molecular FormulaC18H19N7O3S2
Molecular Weight445.53 g/mol
Exact Mass445.10
IUPAC Name(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
SMILESCC(C)O/N=C1\CCN(S(C)(=O)=O)c2nnc(-c3cnc(-c4cccnc4)s3)nc21
InChIInChI=1S/C18H19N7O3S2/c1-11(2)28-24-13-6-8-25(30(3,26)27)17-15(13)21-16(22-23-17)14-10-20-18(29-14)12-5-4-7-19-9-12/h4-5,7,9-11H,6,8H2,1-3H3/b24-13+
InChIKeyPCMBVWLYEDCHGG-ZMOGYAJESA-N
XLogP2.36
TPSA123.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.36
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'}

Analyze (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 with MolForge

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Related Compounds

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
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
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
(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)-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-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)O/N=C1\CCN(S(C)(=O)=O)c2nnc(-c3cnc(-c4cccnc4)s3)nc21.
What is the InChIKey of (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?
The InChIKey is PCMBVWLYEDCHGG-ZMOGYAJESA-N. The full InChI is InChI=1S/C18H19N7O3S2/c1-11(2)28-24-13-6-8-25(30(3,26)27)17-15(13)21-16(22-23-17)14-10-20-18(29-14)12-5-4-7-19-9-12/h4-5,7,9-11H,6,8H2,1-3H3/b24-13+.
What are the key properties of (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?
(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 has a molecular weight of 445.53 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118081723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).