12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C16H17N7O2S — CID 19584088

IUPAC12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1c(C)sc2ncn3nc(CCn4nc([N+](=O)[O-])cc4C)nc3c12
InChIInChI=1S/C16H17N7O2S/c1-4-11-10(3)26-16-14(11)15-18-12(19-22(15)8-17-16)5-6-21-9(2)7-13(20-21)23(24)25/h7-8H,4-6H2,1-3H3
InChIKeyFYNGSADFMYMMRL-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.87
Rot. Bonds5

About 12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19584088) has the molecular formula C16H17N7O2S and a molecular weight of 371.43 g/mol. Its IUPAC name is 12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19584088
Molecular FormulaC16H17N7O2S
Molecular Weight371.43 g/mol
Exact Mass371.12
IUPAC Name12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1c(C)sc2ncn3nc(CCn4nc([N+](=O)[O-])cc4C)nc3c12
InChIInChI=1S/C16H17N7O2S/c1-4-11-10(3)26-16-14(11)15-18-12(19-22(15)8-17-16)5-6-21-9(2)7-13(20-21)23(24)25/h7-8H,4-6H2,1-3H3
InChIKeyFYNGSADFMYMMRL-UHFFFAOYSA-N
XLogP2.87
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19584088) is 12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCc1c(C)sc2ncn3nc(CCn4nc([N+](=O)[O-])cc4C)nc3c12.
What is the InChIKey of 12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is FYNGSADFMYMMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2S/c1-4-11-10(3)26-16-14(11)15-18-12(19-22(15)8-17-16)5-6-21-9(2)7-13(20-21)23(24)25/h7-8H,4-6H2,1-3H3.
What are the key properties of 12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 371.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-11-methyl-4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19584088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).