3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C18H13N5O2S — CID 18198890

IUPAC3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1Cc1nnnn1-c1ccccc1
InChIInChI=1S/C18H13N5O2S/c24-26(25)16-11-5-7-13-6-4-10-15(18(13)16)22(26)12-17-19-20-21-23(17)14-8-2-1-3-9-14/h1-11H,12H2
InChIKeyYADWHLZIQYZOOP-UHFFFAOYSA-N
MW363.40 g/mol
LogP2.52
Rot. Bonds3

About 3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 18198890) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is 3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID18198890
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1Cc1nnnn1-c1ccccc1
InChIInChI=1S/C18H13N5O2S/c24-26(25)16-11-5-7-13-6-4-10-15(18(13)16)22(26)12-17-19-20-21-23(17)14-8-2-1-3-9-14/h1-11H,12H2
InChIKeyYADWHLZIQYZOOP-UHFFFAOYSA-N
XLogP2.52
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 18198890) is 3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1Cc1nnnn1-c1ccccc1.
What is the InChIKey of 3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is YADWHLZIQYZOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c24-26(25)16-11-5-7-13-6-4-10-15(18(13)16)22(26)12-17-19-20-21-23(17)14-8-2-1-3-9-14/h1-11H,12H2.
What are the key properties of 3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 363.40 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 18198890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).