2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone

C13H17N7O2S — CID 118765990

IUPAC2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
SMILESCc1nc(SCC(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)n[nH]1
InChIInChI=1S/C13H17N7O2S/c1-8-15-13(17-16-8)23-7-12(21)19-3-2-10-11(5-19)22-6-9-4-14-18-20(9)10/h4,10-11H,2-3,5-7H2,1H3,(H,15,16,17)/t10-,11-/m0/s1
InChIKeyAXULDVXURCXPBV-QWRGUYRKSA-N
MW335.39 g/mol
LogP0.17
Rot. Bonds3

About 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone (PubChem CID 118765990) has the molecular formula C13H17N7O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone.

Molecular Properties

Compound Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
PubChem CID118765990
Molecular FormulaC13H17N7O2S
Molecular Weight335.39 g/mol
Exact Mass335.12
IUPAC Name2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
SMILESCc1nc(SCC(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)n[nH]1
InChIInChI=1S/C13H17N7O2S/c1-8-15-13(17-16-8)23-7-12(21)19-3-2-10-11(5-19)22-6-9-4-14-18-20(9)10/h4,10-11H,2-3,5-7H2,1H3,(H,15,16,17)/t10-,11-/m0/s1
InChIKeyAXULDVXURCXPBV-QWRGUYRKSA-N
XLogP0.17
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone?
The IUPAC name of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone (CID 118765990) is 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone.
What is the SMILES notation for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone?
The canonical SMILES for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone is Cc1nc(SCC(=O)N2CC[C@H]3[C@H](C2)OCc2cnnn23)n[nH]1.
What is the InChIKey of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone?
The InChIKey is AXULDVXURCXPBV-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17N7O2S/c1-8-15-13(17-16-8)23-7-12(21)19-3-2-10-11(5-19)22-6-9-4-14-18-20(9)10/h4,10-11H,2-3,5-7H2,1H3,(H,15,16,17)/t10-,11-/m0/s1.
What are the key properties of 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone?
2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone has a molecular weight of 335.39 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone is sourced from PubChem (CID 118765990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).