N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide

C10H13N5O2S2 — CID 43546210

IUPACN-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C10H13N5O2S2/c1-19(16,17)12-6-7-15-9(13-14-10(15)18)8-2-4-11-5-3-8/h2-5,12H,6-7H2,1H3,(H,14,18)
InChIKeyIFTVJYSZTQJCIL-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.55
Rot. Bonds5

About N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide

N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide (PubChem CID 43546210) has the molecular formula C10H13N5O2S2 and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide
PubChem CID43546210
Molecular FormulaC10H13N5O2S2
Molecular Weight299.38 g/mol
Exact Mass299.05
IUPAC NameN-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C10H13N5O2S2/c1-19(16,17)12-6-7-15-9(13-14-10(15)18)8-2-4-11-5-3-8/h2-5,12H,6-7H2,1H3,(H,14,18)
InChIKeyIFTVJYSZTQJCIL-UHFFFAOYSA-N
XLogP0.55
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide?
The IUPAC name of N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide (CID 43546210) is N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide is CS(=O)(=O)NCCn1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide?
The InChIKey is IFTVJYSZTQJCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S2/c1-19(16,17)12-6-7-15-9(13-14-10(15)18)8-2-4-11-5-3-8/h2-5,12H,6-7H2,1H3,(H,14,18).
What are the key properties of N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide?
N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide has a molecular weight of 299.38 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 43546210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).