12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

C18H16N6S2 — CID 9340316

IUPAC12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESCc1ccc(-n2nnnc2Sc2ncnc3sc4c(c23)CCC4)cc1C
InChIInChI=1S/C18H16N6S2/c1-10-6-7-12(8-11(10)2)24-18(21-22-23-24)26-17-15-13-4-3-5-14(13)25-16(15)19-9-20-17/h6-9H,3-5H2,1-2H3
InChIKeyUMCBIDWFCXNAKZ-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.92
Rot. Bonds3

About 12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene

12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (PubChem CID 9340316) has the molecular formula C18H16N6S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.

Molecular Properties

Compound Name12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
PubChem CID9340316
Molecular FormulaC18H16N6S2
Molecular Weight380.50 g/mol
Exact Mass380.09
IUPAC Name12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
SMILESCc1ccc(-n2nnnc2Sc2ncnc3sc4c(c23)CCC4)cc1C
InChIInChI=1S/C18H16N6S2/c1-10-6-7-12(8-11(10)2)24-18(21-22-23-24)26-17-15-13-4-3-5-14(13)25-16(15)19-9-20-17/h6-9H,3-5H2,1-2H3
InChIKeyUMCBIDWFCXNAKZ-UHFFFAOYSA-N
XLogP3.92
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene with MolForge

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Related Compounds

4-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9110330
3-methyl-5-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)-1,2,4-triazol-4-amine
CID 47015646
4-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 39772968
4-(2-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 141412574
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 39772175
4-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 731473
N-(5-chloro-2-methylphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 35477819
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 26650884
4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9336869
10-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3257788
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
CID 4846404
3,3-dimethyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butan-2-one
CID 4811977

Frequently Asked Questions

What is the IUPAC name of 12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The IUPAC name of 12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene (CID 9340316) is 12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene.
What is the SMILES notation for 12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The canonical SMILES for 12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is Cc1ccc(-n2nnnc2Sc2ncnc3sc4c(c23)CCC4)cc1C.
What is the InChIKey of 12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
The InChIKey is UMCBIDWFCXNAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S2/c1-10-6-7-12(8-11(10)2)24-18(21-22-23-24)26-17-15-13-4-3-5-14(13)25-16(15)19-9-20-17/h6-9H,3-5H2,1-2H3.
What are the key properties of 12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene?
12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene has a molecular weight of 380.50 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene is sourced from PubChem (CID 9340316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).