4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one

C18H20FN5O4S — CID 165054072

IUPAC4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3cnsc3)cc2F)c1=O
InChIInChI=1S/C18H20FN5O4S/c1-4-23-15(8-25)22-24(18(23)27)16-13(19)6-12(17(21-16)28-10(2)3)14(26)5-11-7-20-29-9-11/h6-7,9-10,25H,4-5,8H2,1-3H3
InChIKeyQCVCVNXSLOGDEN-UHFFFAOYSA-N
MW421.45 g/mol
LogP1.75
Rot. Bonds8

About 4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one

4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 165054072) has the molecular formula C18H20FN5O4S and a molecular weight of 421.45 g/mol. Its IUPAC name is 4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID165054072
Molecular FormulaC18H20FN5O4S
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC Name4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3cnsc3)cc2F)c1=O
InChIInChI=1S/C18H20FN5O4S/c1-4-23-15(8-25)22-24(18(23)27)16-13(19)6-12(17(21-16)28-10(2)3)14(26)5-11-7-20-29-9-11/h6-7,9-10,25H,4-5,8H2,1-3H3
InChIKeyQCVCVNXSLOGDEN-UHFFFAOYSA-N
XLogP1.75
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 165054072) is 4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3cnsc3)cc2F)c1=O.
What is the InChIKey of 4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is QCVCVNXSLOGDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O4S/c1-4-23-15(8-25)22-24(18(23)27)16-13(19)6-12(17(21-16)28-10(2)3)14(26)5-11-7-20-29-9-11/h6-7,9-10,25H,4-5,8H2,1-3H3.
What are the key properties of 4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 421.45 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[3-fluoro-6-propan-2-yloxy-5-[2-(1,2-thiazol-4-yl)acetyl]-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 165054072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).