4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

C19H25N3OS — CID 168966259

IUPAC4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCCCCc1nc2cnc3cc(C)sc3c2n1CC1CCOCC1
InChIInChI=1S/C19H25N3OS/c1-3-4-5-17-21-16-11-20-15-10-13(2)24-19(15)18(16)22(17)12-14-6-8-23-9-7-14/h10-11,14H,3-9,12H2,1-2H3
InChIKeyMSZVBRLTJJERSG-UHFFFAOYSA-N
MW343.50 g/mol
LogP4.72
Rot. Bonds5

About 4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (PubChem CID 168966259) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.

Molecular Properties

Compound Name4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
PubChem CID168966259
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCCCCc1nc2cnc3cc(C)sc3c2n1CC1CCOCC1
InChIInChI=1S/C19H25N3OS/c1-3-4-5-17-21-16-11-20-15-10-13(2)24-19(15)18(16)22(17)12-14-6-8-23-9-7-14/h10-11,14H,3-9,12H2,1-2H3
InChIKeyMSZVBRLTJJERSG-UHFFFAOYSA-N
XLogP4.72
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The IUPAC name of 4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (CID 168966259) is 4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.
What is the SMILES notation for 4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The canonical SMILES for 4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is CCCCc1nc2cnc3cc(C)sc3c2n1CC1CCOCC1.
What is the InChIKey of 4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The InChIKey is MSZVBRLTJJERSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-3-4-5-17-21-16-11-20-15-10-13(2)24-19(15)18(16)22(17)12-14-6-8-23-9-7-14/h10-11,14H,3-9,12H2,1-2H3.
What are the key properties of 4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene has a molecular weight of 343.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is sourced from PubChem (CID 168966259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).