3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole

C15H20N4O2S2 — CID 654172

IUPAC3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
SMILESCCSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C15H20N4O2S2/c1-3-22-15-17-16-14(18(15)2)12-6-8-13(9-7-12)23(20,21)19-10-4-5-11-19/h6-9H,3-5,10-11H2,1-2H3
InChIKeyXHCSDINFVFGFJY-UHFFFAOYSA-N
MW352.49 g/mol
LogP2.38
Rot. Bonds5

About 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole

3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole (PubChem CID 654172) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
PubChem CID654172
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC Name3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
SMILESCCSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C15H20N4O2S2/c1-3-22-15-17-16-14(18(15)2)12-6-8-13(9-7-12)23(20,21)19-10-4-5-11-19/h6-9H,3-5,10-11H2,1-2H3
InChIKeyXHCSDINFVFGFJY-UHFFFAOYSA-N
XLogP2.38
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Methyl-3-methylsulfonyl-5-phenyl-4H-1,2,4-triazole
CID 164013
4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 121304744
1-{4-Methyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-propan-2-one
CID 1174612
4-[4-(4-Methyl-5-methylsulfanyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonyl]-morpholine
CID 1168066
N-{[5-(allylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylbenzenesulfonamide
CID 3841620
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5198713
2-{5-[4-(Azepane-1-sulfonyl)-phenyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-1-pyrrolidin-1-yl-ethanone
CID 647318
4H-1,2,4-Triazole, 3-(ethylsulfonyl)-4-methyl-5-phenyl-
CID 3087994
3-(Ethanesulfinyl)-4-methyl-5-phenyl-4H-1,2,4-triazole
CID 3087997
[5-[4-(Morpholine-4-sulfonyl)-phenyl]-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 644832
4-Methyl-3-methylsulfanyl-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazole
CID 649221
4-{4-[5-Ethylsulfanyl-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-yl]-benzenesulfonyl}-morpholine
CID 649327

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
The IUPAC name of 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole (CID 654172) is 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole is CCSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C.
What is the InChIKey of 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
The InChIKey is XHCSDINFVFGFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-3-22-15-17-16-14(18(15)2)12-6-8-13(9-7-12)23(20,21)19-10-4-5-11-19/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole has a molecular weight of 352.49 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole is sourced from PubChem (CID 654172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).