4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole

C18H18FN3S — CID 143812694

IUPAC4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole
SMILESC=C(C)Sc1nnc(CF)n1-c1ccc(CC)c2ccccc12
InChIInChI=1S/C18H18FN3S/c1-4-13-9-10-16(15-8-6-5-7-14(13)15)22-17(11-19)20-21-18(22)23-12(2)3/h5-10H,2,4,11H2,1,3H3
InChIKeyMETDWHFIWQOWNC-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.08
Rot. Bonds5

About 4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole

4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole (PubChem CID 143812694) has the molecular formula C18H18FN3S and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole
PubChem CID143812694
Molecular FormulaC18H18FN3S
Molecular Weight327.43 g/mol
Exact Mass327.12
IUPAC Name4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole
SMILESC=C(C)Sc1nnc(CF)n1-c1ccc(CC)c2ccccc12
InChIInChI=1S/C18H18FN3S/c1-4-13-9-10-16(15-8-6-5-7-14(13)15)22-17(11-19)20-21-18(22)23-12(2)3/h5-10H,2,4,11H2,1,3H3
InChIKeyMETDWHFIWQOWNC-UHFFFAOYSA-N
XLogP5.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[4-[3,5-bis(trifluoromethyl)phenyl]-5-(1-naphthylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 2732002
3-Benzylsulfanyl-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
CID 2743644
3-(5-Methylsulfanyl-4-naphthalen-1-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 155461385
N-(2,3-dimethylphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1206747
3-[[4-(2,4-Dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2481226
2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-naphthyl)acetamide
CID 16073053
3-[(4-Methylphenyl)methylsulfanyl]-4-[2-(trifluoromethyl)phenyl]-5-undecyl-1,2,4-triazole
CID 2743645
3-Benzyl-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 52374396
4-Phenyl-3-(2-phenylethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 71521461
3-[(3-fluorobenzyl)sulfanyl]-5-(3-methylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole
CID 2040860
3-benzyl-4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 3596604
N-(2,3-Dimethylphenyl)-2-((4-(2,4-dimethylphenyl)-5-methyl-4H-1,2,4-triazol-3-YL)sulfanyl)acetamide
CID 3848764

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole (CID 143812694) is 4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole is C=C(C)Sc1nnc(CF)n1-c1ccc(CC)c2ccccc12.
What is the InChIKey of 4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole?
The InChIKey is METDWHFIWQOWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3S/c1-4-13-9-10-16(15-8-6-5-7-14(13)15)22-17(11-19)20-21-18(22)23-12(2)3/h5-10H,2,4,11H2,1,3H3.
What are the key properties of 4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole?
4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole has a molecular weight of 327.43 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylnaphthalen-1-yl)-3-(fluoromethyl)-5-prop-1-en-2-ylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 143812694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).