4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C16H16N6S — CID 866817

IUPAC4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1cc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)n(C)n1
InChIInChI=1S/C16H16N6S/c1-9-7-11(21(2)19-9)14-18-15-13-10-5-3-4-6-12(10)23-16(13)17-8-22(15)20-14/h7-8H,3-6H2,1-2H3
InChIKeyAOAAQIPOQIAMQM-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.93
Rot. Bonds1

About 4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 866817) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID866817
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC Name4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1cc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)n(C)n1
InChIInChI=1S/C16H16N6S/c1-9-7-11(21(2)19-9)14-18-15-13-10-5-3-4-6-12(10)23-16(13)17-8-22(15)20-14/h7-8H,3-6H2,1-2H3
InChIKeyAOAAQIPOQIAMQM-UHFFFAOYSA-N
XLogP2.93
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 866817) is 4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is Cc1cc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)n(C)n1.
What is the InChIKey of 4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is AOAAQIPOQIAMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6S/c1-9-7-11(21(2)19-9)14-18-15-13-10-5-3-4-6-12(10)23-16(13)17-8-22(15)20-14/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 324.41 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylpyrazol-3-yl)-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 866817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).