N-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide

C9H8N6O3S2 — CID 83101526

IUPACN-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2cccc3c2N=S=N3)n1
InChIInChI=1S/C9H8N6O3S2/c1-18-9-10-8(11-12-9)15-20(16,17)6-4-2-3-5-7(6)14-19-13-5/h2-4H,1H3,(H2,10,11,12,15)
InChIKeyHYPOLOSVJHLVLR-UHFFFAOYSA-N
MW312.34 g/mol
LogP1.34
Rot. Bonds4

About N-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide

N-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (PubChem CID 83101526) has the molecular formula C9H8N6O3S2 and a molecular weight of 312.34 g/mol. Its IUPAC name is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.

Molecular Properties

Compound NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
PubChem CID83101526
Molecular FormulaC9H8N6O3S2
Molecular Weight312.34 g/mol
Exact Mass312.01
IUPAC NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)c2cccc3c2N=S=N3)n1
InChIInChI=1S/C9H8N6O3S2/c1-18-9-10-8(11-12-9)15-20(16,17)6-4-2-3-5-7(6)14-19-13-5/h2-4H,1H3,(H2,10,11,12,15)
InChIKeyHYPOLOSVJHLVLR-UHFFFAOYSA-N
XLogP1.34
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide (CID 83101526) is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide.
What is the SMILES notation for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The canonical SMILES for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is COc1n[nH]c(NS(=O)(=O)c2cccc3c2N=S=N3)n1.
What is the InChIKey of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
The InChIKey is HYPOLOSVJHLVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O3S2/c1-18-9-10-8(11-12-9)15-20(16,17)6-4-2-3-5-7(6)14-19-13-5/h2-4H,1H3,(H2,10,11,12,15).
What are the key properties of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide?
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide has a molecular weight of 312.34 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide is sourced from PubChem (CID 83101526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).