13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene

C12H9N3S — CID 46836976

IUPAC13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene
SMILESc1cc2c(s1)CCc1cnc3[nH]ncc3c1-2
InChIInChI=1S/C12H9N3S/c1-2-10-8(3-4-16-10)11-7(1)5-13-12-9(11)6-14-15-12/h3-6H,1-2H2,(H,13,14,15)
InChIKeyMRMFVGYKWFGQII-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.79
Rot. Bonds

About 13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene

13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene (PubChem CID 46836976) has the molecular formula C12H9N3S and a molecular weight of 227.29 g/mol. Its IUPAC name is 13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene.

Molecular Properties

Compound Name13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene
PubChem CID46836976
Molecular FormulaC12H9N3S
Molecular Weight227.29 g/mol
Exact Mass227.05
IUPAC Name13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene
SMILESc1cc2c(s1)CCc1cnc3[nH]ncc3c1-2
InChIInChI=1S/C12H9N3S/c1-2-10-8(3-4-16-10)11-7(1)5-13-12-9(11)6-14-15-12/h3-6H,1-2H2,(H,13,14,15)
InChIKeyMRMFVGYKWFGQII-UHFFFAOYSA-N
XLogP2.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene with MolForge

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Related Compounds

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CID 5329472
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CID 1474449
1-(2-Fluorobenzyl)-4-(2-thienyl)-1H-pyrazolo[3,4-d]pyrimidine-6-amine
CID 22015493
N-pyridin-4-yl-6-(1H-1,2,4-triazol-5-yl)thieno[3,2-c]quinolin-4-amine
CID 58189484
5-bromo-3-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine
CID 164616612
N'-[3-(1-benzothiophen-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
CID 72545997
1,3-Diphenyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridine
CID 164626400
6-(2-Thienyl)[1,2,4]triazolo[3,4-a]phthalazine
CID 1233931
1-(11-Thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 44140077
[1-(11-Thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12,14,16-heptaen-16-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 44140205
3-(3-methylthiophen-2-yl)-5-phenyl-2H-pyrazolo[3,4-b]pyrazine
CID 134805770
3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridine
CID 92572025

Frequently Asked Questions

What is the IUPAC name of 13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene?
The IUPAC name of 13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene (CID 46836976) is 13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene.
What is the SMILES notation for 13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene?
The canonical SMILES for 13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene is c1cc2c(s1)CCc1cnc3[nH]ncc3c1-2.
What is the InChIKey of 13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene?
The InChIKey is MRMFVGYKWFGQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S/c1-2-10-8(3-4-16-10)11-7(1)5-13-12-9(11)6-14-15-12/h3-6H,1-2H2,(H,13,14,15).
What are the key properties of 13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene?
13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene has a molecular weight of 227.29 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-thia-4,5,7-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1,3,6,8,12(16),14-hexaene is sourced from PubChem (CID 46836976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).