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

C14H18FN3S — CID 6468472

IUPAC4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole
SMILESCCn1c(SCc2cccc(F)c2)nnc1C(C)C
InChIInChI=1S/C14H18FN3S/c1-4-18-13(10(2)3)16-17-14(18)19-9-11-6-5-7-12(15)8-11/h5-8,10H,4,9H2,1-3H3
InChIKeyYDPBKRXDVWVATB-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.85
Rot. Bonds5

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

4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole (PubChem CID 6468472) has the molecular formula C14H18FN3S and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole
PubChem CID6468472
Molecular FormulaC14H18FN3S
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC Name4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole
SMILESCCn1c(SCc2cccc(F)c2)nnc1C(C)C
InChIInChI=1S/C14H18FN3S/c1-4-18-13(10(2)3)16-17-14(18)19-9-11-6-5-7-12(15)8-11/h5-8,10H,4,9H2,1-3H3
InChIKeyYDPBKRXDVWVATB-UHFFFAOYSA-N
XLogP3.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2743787
3-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2561205
2-{[4-ethyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6469698
3-(benzylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-amine
CID 647885
3-Benzylsulfanyl-5-cyclohexyl-4-ethyl-4H-[1,2,4]triazole
CID 865738
3-Butylsulfanyl-4-methyl-5-p-tolyl-4H-[1,2,4]triazole
CID 3167975
3-[(3,4-difluorobenzyl)sulfanyl]-4-(4-fluorobenzyl)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 4522913
4H-1,2,4-Triazole, 3-(ethylthio)-5-(2-fluorophenyl)-4-methyl-
CID 3087995
3-(2-Fluorophenyl)-4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 3087998
4H-1,2,4-Triazole, 3-(ethylthio)-4-methyl-5-phenyl-
CID 3088006
4H-1,2,4-Triazole, 3-(4-fluorophenyl)-4-methyl-5-(methylthio)-
CID 3088008
4H-1,2,4-Triazole, 4-ethyl-3-(2-fluorophenyl)-5-(methylthio)-
CID 3088009

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole (CID 6468472) is 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole is CCn1c(SCc2cccc(F)c2)nnc1C(C)C.
What is the InChIKey of 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole?
The InChIKey is YDPBKRXDVWVATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3S/c1-4-18-13(10(2)3)16-17-14(18)19-9-11-6-5-7-12(15)8-11/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole?
4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole has a molecular weight of 279.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 6468472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).