12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C16H12N6OS — CID 4792598

IUPAC12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESc1cc(Oc2ncnc3sc4c(c23)CCC4)cc(-n2cnnn2)c1
InChIInChI=1S/C16H12N6OS/c1-3-10(22-9-19-20-21-22)7-11(4-1)23-15-14-12-5-2-6-13(12)24-16(14)18-8-17-15/h1,3-4,7-9H,2,5-6H2
InChIKeyWDSGJOHZLCVJTF-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.95
Rot. Bonds3

About 12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 4792598) has the molecular formula C16H12N6OS and a molecular weight of 336.38 g/mol. Its IUPAC name is 12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID4792598
Molecular FormulaC16H12N6OS
Molecular Weight336.38 g/mol
Exact Mass336.08
IUPAC Name12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESc1cc(Oc2ncnc3sc4c(c23)CCC4)cc(-n2cnnn2)c1
InChIInChI=1S/C16H12N6OS/c1-3-10(22-9-19-20-21-22)7-11(4-1)23-15-14-12-5-2-6-13(12)24-16(14)18-8-17-15/h1,3-4,7-9H,2,5-6H2
InChIKeyWDSGJOHZLCVJTF-UHFFFAOYSA-N
XLogP2.95
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(tetrazol-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9185823
4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9279445
4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9195981
4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 722222
N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2566261
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)-10H-acridin-9-one
CID 8840597
12-(4-nitrophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9213110
12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9181262
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
12-[(3-phenoxyphenyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 2439047
methyl 3-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)oxy]benzoate
CID 18206494
4-[(2,6-dichlorophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4562047

Frequently Asked Questions

What is the IUPAC name of 12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 4792598) is 12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is c1cc(Oc2ncnc3sc4c(c23)CCC4)cc(-n2cnnn2)c1.
What is the InChIKey of 12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is WDSGJOHZLCVJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6OS/c1-3-10(22-9-19-20-21-22)7-11(4-1)23-15-14-12-5-2-6-13(12)24-16(14)18-8-17-15/h1,3-4,7-9H,2,5-6H2.
What are the key properties of 12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 336.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 4792598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).