1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane

C21H31N3S — CID 164918721

IUPAC1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane
SMILESCC.CC.Cc1cccc2c1cnn2C.Cc1cccc2sn(C)c12
InChIInChI=1S/C9H10N2.C8H9NS.2C2H6/c1-7-4-3-5-9-8(7)6-10-11(9)2;1-6-4-3-5-7-8(6)9(2)10-7;2*1-2/h3-6H,1-2H3;3-5H,1-2H3;2*1-2H3
InChIKeyVMCXKNYINBWQIP-UHFFFAOYSA-N
MW357.57 g/mol
LogP6.48
Rot. Bonds

About 1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane

1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane (PubChem CID 164918721) has the molecular formula C21H31N3S and a molecular weight of 357.57 g/mol. Its IUPAC name is 1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane.

Molecular Properties

Compound Name1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane
PubChem CID164918721
Molecular FormulaC21H31N3S
Molecular Weight357.57 g/mol
Exact Mass357.22
IUPAC Name1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane
SMILESCC.CC.Cc1cccc2c1cnn2C.Cc1cccc2sn(C)c12
InChIInChI=1S/C9H10N2.C8H9NS.2C2H6/c1-7-4-3-5-9-8(7)6-10-11(9)2;1-6-4-3-5-7-8(6)9(2)10-7;2*1-2/h3-6H,1-2H3;3-5H,1-2H3;2*1-2H3
InChIKeyVMCXKNYINBWQIP-UHFFFAOYSA-N
XLogP6.48
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.57
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane with MolForge

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Related Compounds

1-methyl-4-[(4-methylindazol-1-yl)methyl]indazole
CID 168918626
(4-methylindazol-1-yl)phosphane
CID 134575282
4-methyl-1-propan-2-ylindazole
CID 139297350
4-methoxy-1,5-dimethylindazole
CID 170279766
4-(fluoromethyl)-1-methylindazole
CID 84651809
2-amino-1-(1-methylindazol-4-yl)ethanone
CID 131191051
5-(2-fluoro-6-methylphenoxy)-1-methylindazol-4-amine
CID 171554183
1-chloro-2-(1-methylindazol-4-yl)hydrazine
CID 88866693
(NE)-N-[1-(1-methylindazol-4-yl)ethylidene]hydroxylamine
CID 137308281
4-ethyl-1,5-dimethylindazole
CID 176690635
4-tert-butyl-1,5-dimethylindazole
CID 138655344
ethane;1,3,7-trimethylindazole
CID 171820763

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane?
The IUPAC name of 1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane (CID 164918721) is 1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane.
What is the SMILES notation for 1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane?
The canonical SMILES for 1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane is CC.CC.Cc1cccc2c1cnn2C.Cc1cccc2sn(C)c12.
What is the InChIKey of 1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane?
The InChIKey is VMCXKNYINBWQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2.C8H9NS.2C2H6/c1-7-4-3-5-9-8(7)6-10-11(9)2;1-6-4-3-5-7-8(6)9(2)10-7;2*1-2/h3-6H,1-2H3;3-5H,1-2H3;2*1-2H3.
What are the key properties of 1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane?
1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane has a molecular weight of 357.57 g/mol, XLogP of 6.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylindazole;2,8-dimethyl-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-triene;ethane is sourced from PubChem (CID 164918721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).