3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

C13H17FN4O2S — CID 107524976

IUPAC3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(N)c2ccc(OC)c(F)c2)n[nH]c1=O
InChIInChI=1S/C13H17FN4O2S/c1-3-18-12(19)16-17-13(18)21-7-10(15)8-4-5-11(20-2)9(14)6-8/h4-6,10H,3,7,15H2,1-2H3,(H,16,19)
InChIKeyRSIADRULDPBSAP-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.53
Rot. Bonds6

About 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one

3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 107524976) has the molecular formula C13H17FN4O2S and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID107524976
Molecular FormulaC13H17FN4O2S
Molecular Weight312.37 g/mol
Exact Mass312.11
IUPAC Name3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(N)c2ccc(OC)c(F)c2)n[nH]c1=O
InChIInChI=1S/C13H17FN4O2S/c1-3-18-12(19)16-17-13(18)21-7-10(15)8-4-5-11(20-2)9(14)6-8/h4-6,10H,3,7,15H2,1-2H3,(H,16,19)
InChIKeyRSIADRULDPBSAP-UHFFFAOYSA-N
XLogP1.53
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 63371425
3-[2-amino-2-(3,4-dimethylphenyl)ethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 64632342
1-(3-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)sulfanylethanamine
CID 66072105
3-(2,2-diethoxyethylsulfanyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 55249365
1-(3-fluoro-4-methoxyphenyl)-2-(1,2,4-thiadiazol-5-ylsulfanyl)ethanamine
CID 107525456
3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882311
(1R)-2-fluoro-1-(3-fluoro-4-methoxyphenyl)ethanamine;hydrochloride
CID 171220989
3-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63371607
2-[2-(diethylamino)ethylsulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 107525302
methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)propanoate
CID 62883110
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
1-(3-fluoro-4-methoxyphenyl)hexan-1-amine
CID 43474211

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 107524976) is 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SCC(N)c2ccc(OC)c(F)c2)n[nH]c1=O.
What is the InChIKey of 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is RSIADRULDPBSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2S/c1-3-18-12(19)16-17-13(18)21-7-10(15)8-4-5-11(20-2)9(14)6-8/h4-6,10H,3,7,15H2,1-2H3,(H,16,19).
What are the key properties of 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 312.37 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107524976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).