11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C11H10N6OS — CID 6459422

IUPAC11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1c2c3c(sc2ncn1Cc1nn[nH]n1)CCC3
InChIInChI=1S/C11H10N6OS/c18-11-9-6-2-1-3-7(6)19-10(9)12-5-17(11)4-8-13-15-16-14-8/h5H,1-4H2,(H,13,14,15,16)
InChIKeyPROAVBVPCTUUKI-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.51
Rot. Bonds2

About 11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 6459422) has the molecular formula C11H10N6OS and a molecular weight of 274.31 g/mol. Its IUPAC name is 11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID6459422
Molecular FormulaC11H10N6OS
Molecular Weight274.31 g/mol
Exact Mass274.06
IUPAC Name11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESO=c1c2c3c(sc2ncn1Cc1nn[nH]n1)CCC3
InChIInChI=1S/C11H10N6OS/c18-11-9-6-2-1-3-7(6)19-10(9)12-5-17(11)4-8-13-15-16-14-8/h5H,1-4H2,(H,13,14,15,16)
InChIKeyPROAVBVPCTUUKI-UHFFFAOYSA-N
XLogP0.51
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 6459422) is 11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is O=c1c2c3c(sc2ncn1Cc1nn[nH]n1)CCC3.
What is the InChIKey of 11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is PROAVBVPCTUUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6OS/c18-11-9-6-2-1-3-7(6)19-10(9)12-5-17(11)4-8-13-15-16-14-8/h5H,1-4H2,(H,13,14,15,16).
What are the key properties of 11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 274.31 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2H-tetrazol-5-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 6459422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).