4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole

C18H25N3O2S2 — CID 37253457

IUPAC4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(C)c(S(=O)(=O)CCSc2nnc(C(C)C)n2C2CC2)c1
InChIInChI=1S/C18H25N3O2S2/c1-12(2)17-19-20-18(21(17)15-7-8-15)24-9-10-25(22,23)16-11-13(3)5-6-14(16)4/h5-6,11-12,15H,7-10H2,1-4H3
InChIKeyXQOYPNHHLHCMTA-UHFFFAOYSA-N
MW379.55 g/mol
LogP3.92
Rot. Bonds7

About 4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole

4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole (PubChem CID 37253457) has the molecular formula C18H25N3O2S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole
PubChem CID37253457
Molecular FormulaC18H25N3O2S2
Molecular Weight379.55 g/mol
Exact Mass379.14
IUPAC Name4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(C)c(S(=O)(=O)CCSc2nnc(C(C)C)n2C2CC2)c1
InChIInChI=1S/C18H25N3O2S2/c1-12(2)17-19-20-18(21(17)15-7-8-15)24-9-10-25(22,23)16-11-13(3)5-6-14(16)4/h5-6,11-12,15H,7-10H2,1-4H3
InChIKeyXQOYPNHHLHCMTA-UHFFFAOYSA-N
XLogP3.92
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole (CID 37253457) is 4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole is Cc1ccc(C)c(S(=O)(=O)CCSc2nnc(C(C)C)n2C2CC2)c1.
What is the InChIKey of 4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole?
The InChIKey is XQOYPNHHLHCMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S2/c1-12(2)17-19-20-18(21(17)15-7-8-15)24-9-10-25(22,23)16-11-13(3)5-6-14(16)4/h5-6,11-12,15H,7-10H2,1-4H3.
What are the key properties of 4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole?
4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole has a molecular weight of 379.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(2,5-dimethylphenyl)sulfonylethylsulfanyl]-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 37253457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).