3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C17H17FN4OS — CID 933921

IUPAC3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCOc1cccc(-c2nnc(SCc3cccc(F)c3)n2N)c1
InChIInChI=1S/C17H17FN4OS/c1-2-23-15-8-4-6-13(10-15)16-20-21-17(22(16)19)24-11-12-5-3-7-14(18)9-12/h3-10H,2,11,19H2,1H3
InChIKeyUJPFILFDKHBORC-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.49
Rot. Bonds6

About 3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 933921) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID933921
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC Name3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCCOc1cccc(-c2nnc(SCc3cccc(F)c3)n2N)c1
InChIInChI=1S/C17H17FN4OS/c1-2-23-15-8-4-6-13(10-15)16-20-21-17(22(16)19)24-11-12-5-3-7-14(18)9-12/h3-10H,2,11,19H2,1H3
InChIKeyUJPFILFDKHBORC-UHFFFAOYSA-N
XLogP3.49
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3818982
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 931784
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114
3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7770120
3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 936376
3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 1491543
3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19718409
3-[(3-fluorophenyl)methylsulfanyl]-4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazole
CID 21165100
3-(4-tert-butylphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3516146
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2034480
2-[[4-amino-5-(3-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2024047
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1,2,4-triazol-4-amine
CID 3771171

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 933921) is 3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is CCOc1cccc(-c2nnc(SCc3cccc(F)c3)n2N)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is UJPFILFDKHBORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS/c1-2-23-15-8-4-6-13(10-15)16-20-21-17(22(16)19)24-11-12-5-3-7-14(18)9-12/h3-10H,2,11,19H2,1H3.
What are the key properties of 3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 344.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 933921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).