1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide

C5H7N5O3S — CID 83095306

IUPAC1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)CC#N)n1
InChIInChI=1S/C5H7N5O3S/c1-13-5-7-4(8-9-5)10-14(11,12)3-2-6/h3H2,1H3,(H2,7,8,9,10)
InChIKeyNCQFSALRYBPILL-UHFFFAOYSA-N
MW217.21 g/mol
LogP-0.92
Rot. Bonds4

About 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide

1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide (PubChem CID 83095306) has the molecular formula C5H7N5O3S and a molecular weight of 217.21 g/mol. Its IUPAC name is 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide.

Molecular Properties

Compound Name1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide
PubChem CID83095306
Molecular FormulaC5H7N5O3S
Molecular Weight217.21 g/mol
Exact Mass217.03
IUPAC Name1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide
SMILESCOc1n[nH]c(NS(=O)(=O)CC#N)n1
InChIInChI=1S/C5H7N5O3S/c1-13-5-7-4(8-9-5)10-14(11,12)3-2-6/h3H2,1H3,(H2,7,8,9,10)
InChIKeyNCQFSALRYBPILL-UHFFFAOYSA-N
XLogP-0.92
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide?
The IUPAC name of 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide (CID 83095306) is 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide.
What is the SMILES notation for 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide?
The canonical SMILES for 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide is COc1n[nH]c(NS(=O)(=O)CC#N)n1.
What is the InChIKey of 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide?
The InChIKey is NCQFSALRYBPILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N5O3S/c1-13-5-7-4(8-9-5)10-14(11,12)3-2-6/h3H2,1H3,(H2,7,8,9,10).
What are the key properties of 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide?
1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide has a molecular weight of 217.21 g/mol, XLogP of -0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)methanesulfonamide is sourced from PubChem (CID 83095306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).