1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one

C19H26N4O2S — CID 55654894

IUPAC1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
SMILESCCC1CCCN(C(=O)CCn2c(-c3ccc(OC)cc3)n[nH]c2=S)C1
InChIInChI=1S/C19H26N4O2S/c1-3-14-5-4-11-22(13-14)17(24)10-12-23-18(20-21-19(23)26)15-6-8-16(25-2)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3,(H,21,26)
InChIKeyWEOMVXOIDATPGY-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.65
Rot. Bonds6

About 1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one

1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one (PubChem CID 55654894) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
PubChem CID55654894
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
SMILESCCC1CCCN(C(=O)CCn2c(-c3ccc(OC)cc3)n[nH]c2=S)C1
InChIInChI=1S/C19H26N4O2S/c1-3-14-5-4-11-22(13-14)17(24)10-12-23-18(20-21-19(23)26)15-6-8-16(25-2)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3,(H,21,26)
InChIKeyWEOMVXOIDATPGY-UHFFFAOYSA-N
XLogP3.65
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
The IUPAC name of 1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one (CID 55654894) is 1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one.
What is the SMILES notation for 1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
The canonical SMILES for 1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one is CCC1CCCN(C(=O)CCn2c(-c3ccc(OC)cc3)n[nH]c2=S)C1.
What is the InChIKey of 1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
The InChIKey is WEOMVXOIDATPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-3-14-5-4-11-22(13-14)17(24)10-12-23-18(20-21-19(23)26)15-6-8-16(25-2)9-7-15/h6-9,14H,3-5,10-13H2,1-2H3,(H,21,26).
What are the key properties of 1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one has a molecular weight of 374.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one is sourced from PubChem (CID 55654894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).