11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

C13H14N6O2S — CID 90628469

IUPAC11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCc1cc2ncc3c(n2n1)CCN(S(=O)(=O)c1cnc[nH]1)C3
InChIInChI=1S/C13H14N6O2S/c1-9-4-12-15-5-10-7-18(3-2-11(10)19(12)17-9)22(20,21)13-6-14-8-16-13/h4-6,8H,2-3,7H2,1H3,(H,14,16)
InChIKeyIPHUPDFRKDYDED-UHFFFAOYSA-N
MW318.36 g/mol
LogP0.51
Rot. Bonds2

About 11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene

11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (PubChem CID 90628469) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.

Molecular Properties

Compound Name11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
PubChem CID90628469
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
SMILESCc1cc2ncc3c(n2n1)CCN(S(=O)(=O)c1cnc[nH]1)C3
InChIInChI=1S/C13H14N6O2S/c1-9-4-12-15-5-10-7-18(3-2-11(10)19(12)17-9)22(20,21)13-6-14-8-16-13/h4-6,8H,2-3,7H2,1H3,(H,14,16)
InChIKeyIPHUPDFRKDYDED-UHFFFAOYSA-N
XLogP0.51
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The IUPAC name of 11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene (CID 90628469) is 11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene.
What is the SMILES notation for 11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The canonical SMILES for 11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is Cc1cc2ncc3c(n2n1)CCN(S(=O)(=O)c1cnc[nH]1)C3.
What is the InChIKey of 11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
The InChIKey is IPHUPDFRKDYDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S/c1-9-4-12-15-5-10-7-18(3-2-11(10)19(12)17-9)22(20,21)13-6-14-8-16-13/h4-6,8H,2-3,7H2,1H3,(H,14,16).
What are the key properties of 11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene?
11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene has a molecular weight of 318.36 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1H-imidazol-5-ylsulfonyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene is sourced from PubChem (CID 90628469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).