N-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide

C13H16N4O2S2 — CID 3173689

IUPACN-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
SMILESC=CCSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1C
InChIInChI=1S/C13H16N4O2S2/c1-4-9-20-13-15-14-12(17(13)2)10-5-7-11(8-6-10)16-21(3,18)19/h4-8,16H,1,9H2,2-3H3
InChIKeyCZZFSTGUUJJIAA-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.13
Rot. Bonds6

About N-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide

N-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide (PubChem CID 3173689) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is N-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
PubChem CID3173689
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC NameN-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide
SMILESC=CCSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1C
InChIInChI=1S/C13H16N4O2S2/c1-4-9-20-13-15-14-12(17(13)2)10-5-7-11(8-6-10)16-21(3,18)19/h4-8,16H,1,9H2,2-3H3
InChIKeyCZZFSTGUUJJIAA-UHFFFAOYSA-N
XLogP2.13
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide (CID 3173689) is N-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide is C=CCSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1C.
What is the InChIKey of N-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide?
The InChIKey is CZZFSTGUUJJIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-4-9-20-13-15-14-12(17(13)2)10-5-7-11(8-6-10)16-21(3,18)19/h4-8,16H,1,9H2,2-3H3.
What are the key properties of N-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide?
N-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide has a molecular weight of 324.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 3173689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).