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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Related Compounds

4-[[5-cyclopentyl-2-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]methyl]-2-methyl-1,3-thiazole
CID 72937395
(5R)-5-[[2-[2-(1H-imidazol-5-yl)ethyl]-5-phenyl-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-one
CID 163310817
5-cyclopropyl-1-[2-(1H-imidazol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-triazole
CID 74250871
5-[5-cyclopentyl-2-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]-6-ethyl-1H-pyridin-2-one
CID 163309689
1-[3a-(hydroxymethyl)-2-(1H-imidazol-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(benzenesulfonyl)propan-1-one
CID 138384710
2-[3-cyclopropyl-5-[(1R)-2-(1H-imidazol-5-yl)-1-pyrrol-1-ylethyl]-1,2,4-triazol-1-yl]pyridine
CID 95225534
5-(methylsulfanylmethyl)-3-(oxan-4-yl)-1-(2-phenylethyl)-1,2,4-triazole
CID 72929314
5-(3-phenylpropyl)-1H-imidazole
CID 10035345
5-[3-(3-phenylpropylsulfinyl)propyl]-1H-imidazole
CID 10850088
4-[3-[2-(1H-imidazol-5-yl)ethyl]-5-phenylimidazol-4-yl]pyridine
CID 50957636
5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole
CID 152769384
N-[2-(1H-imidazol-5-yl)ethyl]-2-[(3R)-3-phenylpiperidin-1-yl]acetamide
CID 97208705

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).