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

C14H20N4O2S — CID 62882311

IUPAC3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(c2ccc(OC)cc2)C(C)N)n[nH]c1=O
InChIInChI=1S/C14H20N4O2S/c1-4-18-13(19)16-17-14(18)21-12(9(2)15)10-5-7-11(20-3)8-6-10/h5-9,12H,4,15H2,1-3H3,(H,16,19)
InChIKeyYCDIZZKFDDRWKI-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.78
Rot. Bonds6

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

3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 62882311) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID62882311
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SC(c2ccc(OC)cc2)C(C)N)n[nH]c1=O
InChIInChI=1S/C14H20N4O2S/c1-4-18-13(19)16-17-14(18)21-12(9(2)15)10-5-7-11(20-3)8-6-10/h5-9,12H,4,15H2,1-3H3,(H,16,19)
InChIKeyYCDIZZKFDDRWKI-UHFFFAOYSA-N
XLogP1.78
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-amino-1-(4-bromophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884600
3-[2-amino-1-(furan-2-yl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884246
3-[2-amino-1-(2-fluorophenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883025
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 112786097
3-(4-amino-2,2-dimethylpentan-3-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882672
3-[2-amino-2-(4-methylphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 64631960
3-(2-amino-1-pyridin-4-ylpropyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 62898443
3-[2-amino-1-(3-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62883728
3-[2-amino-1-(2-fluorophenyl)butyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62884773
3-[2-amino-2-(3-fluoro-4-methoxyphenyl)ethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 107524976
methyl 3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 62882814
propan-2-yl 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 60626356

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one (CID 62882311) is 3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(SC(c2ccc(OC)cc2)C(C)N)n[nH]c1=O.
What is the InChIKey of 3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is YCDIZZKFDDRWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-4-18-13(19)16-17-14(18)21-12(9(2)15)10-5-7-11(20-3)8-6-10/h5-9,12H,4,15H2,1-3H3,(H,16,19).
What are the key properties of 3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one?
3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 308.41 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62882311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).