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

C19H22FN5O4S — CID 164992270

IUPAC4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3ncsc3C)cc2F)c1=O
InChIInChI=1S/C19H22FN5O4S/c1-5-24-16(8-26)23-25(19(24)28)17-13(20)6-12(18(22-17)29-10(2)3)15(27)7-14-11(4)30-9-21-14/h6,9-10,26H,5,7-8H2,1-4H3
InChIKeyHAIAXNVRRJTXSD-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.06
Rot. Bonds8

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

4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 164992270) has the molecular formula C19H22FN5O4S and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID164992270
Molecular FormulaC19H22FN5O4S
Molecular Weight435.48 g/mol
Exact Mass435.14
IUPAC Name4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3ncsc3C)cc2F)c1=O
InChIInChI=1S/C19H22FN5O4S/c1-5-24-16(8-26)23-25(19(24)28)17-13(20)6-12(18(22-17)29-10(2)3)15(27)7-14-11(4)30-9-21-14/h6,9-10,26H,5,7-8H2,1-4H3
InChIKeyHAIAXNVRRJTXSD-UHFFFAOYSA-N
XLogP2.06
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.06
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-5-[2-(5-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 164992270) is 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3ncsc3C)cc2F)c1=O.
What is the InChIKey of 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is HAIAXNVRRJTXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O4S/c1-5-24-16(8-26)23-25(19(24)28)17-13(20)6-12(18(22-17)29-10(2)3)15(27)7-14-11(4)30-9-21-14/h6,9-10,26H,5,7-8H2,1-4H3.
What are the key properties of 4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one?
4-ethyl-2-[3-fluoro-5-[2-(5-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 435.48 g/mol, XLogP of 2.06, 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-5-[2-(5-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yloxy-2-pyridinyl]-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 164992270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).