11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C12H16N6OS — CID 156609739

IUPAC11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCc1nnc(CN2CCC3C(C2)OCc2cnnn23)s1
InChIInChI=1S/C12H16N6OS/c1-8-14-15-12(20-8)6-17-3-2-10-11(5-17)19-7-9-4-13-16-18(9)10/h4,10-11H,2-3,5-7H2,1H3
InChIKeyBJBFNVZSXMXYMM-UHFFFAOYSA-N
MW292.37 g/mol
LogP0.78
Rot. Bonds2

About 11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 156609739) has the molecular formula C12H16N6OS and a molecular weight of 292.37 g/mol. Its IUPAC name is 11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID156609739
Molecular FormulaC12H16N6OS
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC Name11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCc1nnc(CN2CCC3C(C2)OCc2cnnn23)s1
InChIInChI=1S/C12H16N6OS/c1-8-14-15-12(20-8)6-17-3-2-10-11(5-17)19-7-9-4-13-16-18(9)10/h4,10-11H,2-3,5-7H2,1H3
InChIKeyBJBFNVZSXMXYMM-UHFFFAOYSA-N
XLogP0.78
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of 11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 156609739) is 11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for 11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for 11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is Cc1nnc(CN2CCC3C(C2)OCc2cnnn23)s1.
What is the InChIKey of 11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is BJBFNVZSXMXYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS/c1-8-14-15-12(20-8)6-17-3-2-10-11(5-17)19-7-9-4-13-16-18(9)10/h4,10-11H,2-3,5-7H2,1H3.
What are the key properties of 11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 292.37 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 156609739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).