11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C16H16N4S — CID 14155101

IUPAC11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2nc(SCc3ccccc3)nn2c2c1CCC2
InChIInChI=1S/C16H16N4S/c1-11-13-8-5-9-14(13)20-15(17-11)18-16(19-20)21-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3
InChIKeyCBNRCFYRQMPUHU-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.21
Rot. Bonds3

About 11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 14155101) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID14155101
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCc1nc2nc(SCc3ccccc3)nn2c2c1CCC2
InChIInChI=1S/C16H16N4S/c1-11-13-8-5-9-14(13)20-15(17-11)18-16(19-20)21-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3
InChIKeyCBNRCFYRQMPUHU-UHFFFAOYSA-N
XLogP3.21
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzylsulfanyl-8-methyl-2,3,5,7-tetrazatetracyclo[7.5.0.02,6.010,14]tetradeca-1(9),3,5,7-tetraene
CID 67937410
2-benzylsulfanyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2766508
5-benzylsulfanyl-8-methyl-2,4,6,7-tetrazatetracyclo[7.5.0.03,7.010,14]tetradeca-1,3,5,8-tetraene
CID 67937285
2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 19757484
(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride
CID 45262126
4-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 51081457
1-(6-benzylsulfanylpyrimidin-4-yl)-3-methyl-4,5,6,7-tetrahydroindazole
CID 95918723
2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride
CID 12915212
2-benzylsulfanyl-5,7-diethoxy-[1,2,4]triazolo[1,5-a]pyrimidine
CID 56693783
2-benzylsulfanyl-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 14155088
N-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide
CID 100917991
2-benzylsulfanyl-4,6-dimethylpyrimidin-5-ol
CID 14884312

Frequently Asked Questions

What is the IUPAC name of 11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 14155101) is 11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is Cc1nc2nc(SCc3ccccc3)nn2c2c1CCC2.
What is the InChIKey of 11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is CBNRCFYRQMPUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-11-13-8-5-9-14(13)20-15(17-11)18-16(19-20)21-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3.
What are the key properties of 11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 296.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzylsulfanyl-7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 14155101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).