3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole

C16H20FN3S — CID 17303220

IUPAC3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2)nnc1C1CCCC1
InChIInChI=1S/C16H20FN3S/c1-2-20-15(13-5-3-4-6-13)18-19-16(20)21-11-12-7-9-14(17)10-8-12/h7-10,13H,2-6,11H2,1H3
InChIKeyNXVSUEDLUUGYLB-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.39
Rot. Bonds5

About 3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole

3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 17303220) has the molecular formula C16H20FN3S and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID17303220
Molecular FormulaC16H20FN3S
Molecular Weight305.42 g/mol
Exact Mass305.14
IUPAC Name3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(F)cc2)nnc1C1CCCC1
InChIInChI=1S/C16H20FN3S/c1-2-20-15(13-5-3-4-6-13)18-19-16(20)21-11-12-7-9-14(17)10-8-12/h7-10,13H,2-6,11H2,1H3
InChIKeyNXVSUEDLUUGYLB-UHFFFAOYSA-N
XLogP4.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 955330
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 855130
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906774
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-ethyl-1,2,4-triazole
CID 47115164
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8724171
4-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 955138
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(2-methylbut-2-enyl)piperidine
CID 74496661
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7907956
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46672881
3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(4-fluorophenyl)methyl]piperidine
CID 45181789
3-cyclopropyl-5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 42799265
4-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 33345512

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole (CID 17303220) is 3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole is CCn1c(SCc2ccc(F)cc2)nnc1C1CCCC1.
What is the InChIKey of 3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is NXVSUEDLUUGYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3S/c1-2-20-15(13-5-3-4-6-13)18-19-16(20)21-11-12-7-9-14(17)10-8-12/h7-10,13H,2-6,11H2,1H3.
What are the key properties of 3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 305.42 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 17303220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).