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

C14H18N4O2S2 — CID 3841620

IUPAC4-methyl-N-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESC=CCSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C
InChIInChI=1S/C14H18N4O2S2/c1-4-9-21-14-17-16-13(18(14)3)10-15-22(19,20)12-7-5-11(2)6-8-12/h4-8,15H,1,9-10H2,2-3H3
InChIKeyBXCBTSUDLAUGED-UHFFFAOYSA-N
MW338.46 g/mol
LogP1.88
Rot. Bonds7

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

4-methyl-N-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 3841620) has the molecular formula C14H18N4O2S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 4-methyl-N-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID3841620
Molecular FormulaC14H18N4O2S2
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC Name4-methyl-N-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESC=CCSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C
InChIInChI=1S/C14H18N4O2S2/c1-4-9-21-14-17-16-13(18(14)3)10-15-22(19,20)12-7-5-11(2)6-8-12/h4-8,15H,1,9-10H2,2-3H3
InChIKeyBXCBTSUDLAUGED-UHFFFAOYSA-N
XLogP1.88
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 51.88
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 4-methyl-N-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 3841620) is 4-methyl-N-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is C=CCSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C.
What is the InChIKey of 4-methyl-N-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is BXCBTSUDLAUGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S2/c1-4-9-21-14-17-16-13(18(14)3)10-15-22(19,20)12-7-5-11(2)6-8-12/h4-8,15H,1,9-10H2,2-3H3.
What are the key properties of 4-methyl-N-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-methyl-N-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 338.46 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 3841620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).