N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide

C14H20N4O2S2 — CID 6489541

IUPACN-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NCc2nnc(SC)n2C)cc1
InChIInChI=1S/C14H20N4O2S2/c1-4-5-11-6-8-12(9-7-11)22(19,20)15-10-13-16-17-14(21-3)18(13)2/h6-9,15H,4-5,10H2,1-3H3
InChIKeyPLCWIDOFEVAHKS-UHFFFAOYSA-N
MW340.47 g/mol
LogP1.97
Rot. Bonds7

About N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide

N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide (PubChem CID 6489541) has the molecular formula C14H20N4O2S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide
PubChem CID6489541
Molecular FormulaC14H20N4O2S2
Molecular Weight340.47 g/mol
Exact Mass340.10
IUPAC NameN-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)NCc2nnc(SC)n2C)cc1
InChIInChI=1S/C14H20N4O2S2/c1-4-5-11-6-8-12(9-7-11)22(19,20)15-10-13-16-17-14(21-3)18(13)2/h6-9,15H,4-5,10H2,1-3H3
InChIKeyPLCWIDOFEVAHKS-UHFFFAOYSA-N
XLogP1.97
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide (CID 6489541) is N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)NCc2nnc(SC)n2C)cc1.
What is the InChIKey of N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide?
The InChIKey is PLCWIDOFEVAHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S2/c1-4-5-11-6-8-12(9-7-11)22(19,20)15-10-13-16-17-14(21-3)18(13)2/h6-9,15H,4-5,10H2,1-3H3.
What are the key properties of N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide?
N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide has a molecular weight of 340.47 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 6489541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).