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

C7H11N5O3S — CID 83095769

IUPAC1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1nc(OC)n[nH]1
InChIInChI=1S/C7H11N5O3S/c1-3-5(4-8)16(13,14)12-6-9-7(15-2)11-10-6/h5H,3H2,1-2H3,(H2,9,10,11,12)
InChIKeyDLNXQUATABRGMV-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.14
Rot. Bonds5

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

1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propane-1-sulfonamide (PubChem CID 83095769) has the molecular formula C7H11N5O3S and a molecular weight of 245.26 g/mol. Its IUPAC name is 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propane-1-sulfonamide
PubChem CID83095769
Molecular FormulaC7H11N5O3S
Molecular Weight245.26 g/mol
Exact Mass245.06
IUPAC Name1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propane-1-sulfonamide
SMILESCCC(C#N)S(=O)(=O)Nc1nc(OC)n[nH]1
InChIInChI=1S/C7H11N5O3S/c1-3-5(4-8)16(13,14)12-6-9-7(15-2)11-10-6/h5H,3H2,1-2H3,(H2,9,10,11,12)
InChIKeyDLNXQUATABRGMV-UHFFFAOYSA-N
XLogP-0.14
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.14
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)propane-1-sulfonamide?
The IUPAC name of 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propane-1-sulfonamide (CID 83095769) is 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propane-1-sulfonamide.
What is the SMILES notation for 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propane-1-sulfonamide?
The canonical SMILES for 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propane-1-sulfonamide is CCC(C#N)S(=O)(=O)Nc1nc(OC)n[nH]1.
What is the InChIKey of 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propane-1-sulfonamide?
The InChIKey is DLNXQUATABRGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O3S/c1-3-5(4-8)16(13,14)12-6-9-7(15-2)11-10-6/h5H,3H2,1-2H3,(H2,9,10,11,12).
What are the key properties of 1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propane-1-sulfonamide?
1-cyano-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propane-1-sulfonamide has a molecular weight of 245.26 g/mol, XLogP of -0.14, 5 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)propane-1-sulfonamide is sourced from PubChem (CID 83095769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).