N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide

C12H16N4O2S2 — CID 5204350

IUPACN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccccc1)Sc1nncn1C
InChIInChI=1S/C12H16N4O2S2/c1-10(19-12-15-13-9-16(12)2)8-14-20(17,18)11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3
InChIKeyDCUXSWQKYKQIFY-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.27
Rot. Bonds6

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

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide (PubChem CID 5204350) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide
PubChem CID5204350
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1ccccc1)Sc1nncn1C
InChIInChI=1S/C12H16N4O2S2/c1-10(19-12-15-13-9-16(12)2)8-14-20(17,18)11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3
InChIKeyDCUXSWQKYKQIFY-UHFFFAOYSA-N
XLogP1.27
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.27
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
4-chloro-N-[2-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-yl]benzenesulfonamide
CID 2345306
N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl}benzenesulfonamide
CID 2948003
N1-[1-methyl-5-(methylthio)-1H-1,2,4-triazol-3-yl]-2,4-difluorobenzene-1-sulfonamide
CID 2805442
N-[2-(1-Methyl-1H-tetrazol-5-ylsulfanyl)-ethyl]-benzenesulfonamide
CID 555562
4-chloro-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexyl]benzenesulfonamide
CID 2942218
N-{2-[(4-amino-4H-1,2,4-triazol-3-yl)thio]-1,1-dimethylethyl}-4-methylbenzenesulfonamide
CID 975455
N-{2-[(4-amino-4H-1,2,4-triazol-3-yl)thio]cyclohexyl}benzenesulfonamide
CID 2948310
N-[2-(4-Methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-benzenesulfonamide
CID 555113
1-(phenylsulfonyl)-1H-1,2,4-triazol-3-amine
CID 697181
N-[1,1-Dimethyl-2-(4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-4-methyl-benzenesulfonamide
CID 2198168
N-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzenesulfonamide
CID 45833270

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide?
The IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide (CID 5204350) is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide is CC(CNS(=O)(=O)c1ccccc1)Sc1nncn1C.
What is the InChIKey of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide?
The InChIKey is DCUXSWQKYKQIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-10(19-12-15-13-9-16(12)2)8-14-20(17,18)11-6-4-3-5-7-11/h3-7,9-10,14H,8H2,1-2H3.
What are the key properties of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide?
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide has a molecular weight of 312.42 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide is sourced from PubChem (CID 5204350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).