4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole

C18H18FN3OS2 — CID 78807556

IUPAC4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESFc1ccccc1OCCSc1nnc(Cc2cccs2)n1C1CC1
InChIInChI=1S/C18H18FN3OS2/c19-15-5-1-2-6-16(15)23-9-11-25-18-21-20-17(22(18)13-7-8-13)12-14-4-3-10-24-14/h1-6,10,13H,7-9,11-12H2
InChIKeySGFGXXIEDYZSJR-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.58
Rot. Bonds8

About 4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole

4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (PubChem CID 78807556) has the molecular formula C18H18FN3OS2 and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
PubChem CID78807556
Molecular FormulaC18H18FN3OS2
Molecular Weight375.49 g/mol
Exact Mass375.09
IUPAC Name4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
SMILESFc1ccccc1OCCSc1nnc(Cc2cccs2)n1C1CC1
InChIInChI=1S/C18H18FN3OS2/c19-15-5-1-2-6-16(15)23-9-11-25-18-21-20-17(22(18)13-7-8-13)12-14-4-3-10-24-14/h1-6,10,13H,7-9,11-12H2
InChIKeySGFGXXIEDYZSJR-UHFFFAOYSA-N
XLogP4.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-cyclohexyl-3-(2-propan-2-yloxyethylsulfanyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 78762699
4-cyclopropyl-3-[(2-phenoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7662578
3-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propyl N-carbamoylcarbamate
CID 71876032
4-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(phenoxymethyl)-1,3-thiazole
CID 55988018
4-cyclopropyl-3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 55988146
4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 47057117
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 78894735
8-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 37159372
5-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-propyltetrazole
CID 78815156
5-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 8963054
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 8879074
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7662630

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole (CID 78807556) is 4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is Fc1ccccc1OCCSc1nnc(Cc2cccs2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
The InChIKey is SGFGXXIEDYZSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS2/c19-15-5-1-2-6-16(15)23-9-11-25-18-21-20-17(22(18)13-7-8-13)12-14-4-3-10-24-14/h1-6,10,13H,7-9,11-12H2.
What are the key properties of 4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole?
4-cyclopropyl-3-[2-(2-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole has a molecular weight of 375.49 g/mol, XLogP of 4.58, 8 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-fluorophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 78807556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).