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

C15H15N5O2S — CID 9230693

IUPAC3-[(1-propyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCCCn1nnnc1CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C15H15N5O2S/c1-2-9-19-14(16-17-18-19)10-20-12-7-3-5-11-6-4-8-13(15(11)12)23(20,21)22/h3-8H,2,9-10H2,1H3
InChIKeyMEAXJOYWISBEEQ-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.95
Rot. Bonds4

About 3-[(1-propyltetrazol-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-propyltetrazol-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 9230693) has the molecular formula C15H15N5O2S and a molecular weight of 329.39 g/mol. Its IUPAC name is 3-[(1-propyltetrazol-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-propyltetrazol-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 CID9230693
Molecular FormulaC15H15N5O2S
Molecular Weight329.39 g/mol
Exact Mass329.09
IUPAC Name3-[(1-propyltetrazol-5-yl)methyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCCCn1nnnc1CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C15H15N5O2S/c1-2-9-19-14(16-17-18-19)10-20-12-7-3-5-11-6-4-8-13(15(11)12)23(20,21)22/h3-8H,2,9-10H2,1H3
InChIKeyMEAXJOYWISBEEQ-UHFFFAOYSA-N
XLogP1.95
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-propyltetrazol-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-propyltetrazol-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 9230693) is 3-[(1-propyltetrazol-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-propyltetrazol-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-propyltetrazol-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 CCCn1nnnc1CN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of 3-[(1-propyltetrazol-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 MEAXJOYWISBEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S/c1-2-9-19-14(16-17-18-19)10-20-12-7-3-5-11-6-4-8-13(15(11)12)23(20,21)22/h3-8H,2,9-10H2,1H3.
What are the key properties of 3-[(1-propyltetrazol-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-propyltetrazol-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 329.39 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propyltetrazol-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 9230693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).