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

C14H20N4O2S — CID 64633951

IUPAC3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNC(CSc1n[nH]c(=O)n1C)c1ccc(OC)cc1
InChIInChI=1S/C14H20N4O2S/c1-4-15-12(10-5-7-11(20-3)8-6-10)9-21-14-17-16-13(19)18(14)2/h5-8,12,15H,4,9H2,1-3H3,(H,16,19)
InChIKeyWYCPGUNKGMRMQA-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.56
Rot. Bonds7

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

3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 64633951) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID64633951
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCCNC(CSc1n[nH]c(=O)n1C)c1ccc(OC)cc1
InChIInChI=1S/C14H20N4O2S/c1-4-15-12(10-5-7-11(20-3)8-6-10)9-21-14-17-16-13(19)18(14)2/h5-8,12,15H,4,9H2,1-3H3,(H,16,19)
InChIKeyWYCPGUNKGMRMQA-UHFFFAOYSA-N
XLogP1.56
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64622182
3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 8602958
3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
CID 64632965
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 64634610
4-cyclopropyl-3-[2-(ethylamino)-2-phenylethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 64633944
3-[3-(ethylamino)butylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 64633758
4-methyl-3-[2-(propylamino)butylsulfanyl]-1H-1,2,4-triazol-5-one
CID 64634734
N-ethyl-1-(4-methoxyphenyl)-2-(3-methylphenyl)sulfanylethanamine
CID 64626083
2-cyclopentylsulfanyl-N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 64628145
2-benzylsulfanyl-N-ethyl-1-(4-methoxyphenyl)ethanamine
CID 64621974
methyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65235012
3-[2-amino-1-(4-methoxyphenyl)propyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62882311

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 64633951) is 3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CCNC(CSc1n[nH]c(=O)n1C)c1ccc(OC)cc1.
What is the InChIKey of 3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is WYCPGUNKGMRMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-4-15-12(10-5-7-11(20-3)8-6-10)9-21-14-17-16-13(19)18(14)2/h5-8,12,15H,4,9H2,1-3H3,(H,16,19).
What are the key properties of 3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 308.41 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)-2-(4-methoxyphenyl)ethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 64633951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).