5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole

C18H21N5O2S — CID 74250876

IUPAC5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole
SMILESO=S(=O)(CCc1nc(C2CC2)nn1CCc1cnc[nH]1)c1ccccc1
InChIInChI=1S/C18H21N5O2S/c24-26(25,16-4-2-1-3-5-16)11-9-17-21-18(14-6-7-14)22-23(17)10-8-15-12-19-13-20-15/h1-5,12-14H,6-11H2,(H,19,20)
InChIKeyDFZZUHPGJJTGSA-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.14
Rot. Bonds8

About 5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole

5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole (PubChem CID 74250876) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole
PubChem CID74250876
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole
SMILESO=S(=O)(CCc1nc(C2CC2)nn1CCc1cnc[nH]1)c1ccccc1
InChIInChI=1S/C18H21N5O2S/c24-26(25,16-4-2-1-3-5-16)11-9-17-21-18(14-6-7-14)22-23(17)10-8-15-12-19-13-20-15/h1-5,12-14H,6-11H2,(H,19,20)
InChIKeyDFZZUHPGJJTGSA-UHFFFAOYSA-N
XLogP2.14
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole (CID 74250876) is 5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole is O=S(=O)(CCc1nc(C2CC2)nn1CCc1cnc[nH]1)c1ccccc1.
What is the InChIKey of 5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole?
The InChIKey is DFZZUHPGJJTGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c24-26(25,16-4-2-1-3-5-16)11-9-17-21-18(14-6-7-14)22-23(17)10-8-15-12-19-13-20-15/h1-5,12-14H,6-11H2,(H,19,20).
What are the key properties of 5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole?
5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole has a molecular weight of 371.47 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzenesulfonyl)ethyl]-3-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 74250876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).