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

C14H20N4O2S2 — CID 3840561

IUPAC4-methyl-N-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCCCSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C
InChIInChI=1S/C14H20N4O2S2/c1-4-9-21-14-17-16-13(18(14)3)10-15-22(19,20)12-7-5-11(2)6-8-12/h5-8,15H,4,9-10H2,1-3H3
InChIKeyKOQBDOMVFPBMQK-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.10
Rot. Bonds7

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

4-methyl-N-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (PubChem CID 3840561) has the molecular formula C14H20N4O2S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-methyl-N-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
PubChem CID3840561
Molecular FormulaC14H20N4O2S2
Molecular Weight340.47 g/mol
Exact Mass340.10
IUPAC Name4-methyl-N-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
SMILESCCCSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C
InChIInChI=1S/C14H20N4O2S2/c1-4-9-21-14-17-16-13(18(14)3)10-15-22(19,20)12-7-5-11(2)6-8-12/h5-8,15H,4,9-10H2,1-3H3
InChIKeyKOQBDOMVFPBMQK-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
CID 1599323
N-{[5-(allylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylbenzenesulfonamide
CID 3841620
N-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-ylmethyl)-4-propyl-benzenesulfonamide
CID 6489541
N-[2-(3,5-Dimethyl-[1,2,4]triazol-1-yl)-ethyl]-3,4-dimethyl-benzenesulfonamide
CID 6499845
4-Fluoro-N-(4-methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-ylmethyl)-benzenesulfonamide
CID 3232064
N-[2-(3,5-Dimethyl-[1,2,4]triazol-1-yl)-propyl]-4-methyl-benzenesulfonamide
CID 6499830
N-[2-(3,5-Dimethyl-[1,2,4]triazol-1-yl)-ethyl]-4-methyl-benzenesulfonamide
CID 6499846
N-{1-[4-ethyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]-2-phenylethyl}-4-fluorobenzenesulfonamide
CID 3571230
{4-Methyl-5-[(toluene-4-sulfonylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid methyl ester
CID 653183
4-[4-Methyl-5-(2-pyrrolidin-1-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-1-(toluene-4-sulfonyl)-piperidine
CID 3231972
N,N-dimethyl-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
CID 2494891
N-{[5-(sec-butylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-fluorobenzenesulfonamide
CID 3774819

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide (CID 3840561) is 4-methyl-N-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is CCCSc1nnc(CNS(=O)(=O)c2ccc(C)cc2)n1C.
What is the InChIKey of 4-methyl-N-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is KOQBDOMVFPBMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S2/c1-4-9-21-14-17-16-13(18(14)3)10-15-22(19,20)12-7-5-11(2)6-8-12/h5-8,15H,4,9-10H2,1-3H3.
What are the key properties of 4-methyl-N-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide?
4-methyl-N-[(4-methyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 340.47 g/mol, XLogP of 2.10, 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-propylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 3840561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).