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

C18H19BrFN5O4S — CID 165061031

IUPAC2-[5-[2-(5-bromo-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3cnsc3Br)cc2F)c1=O
InChIInChI=1S/C18H19BrFN5O4S/c1-4-24-14(8-26)23-25(18(24)28)16-12(20)6-11(17(22-16)29-9(2)3)13(27)5-10-7-21-30-15(10)19/h6-7,9,26H,4-5,8H2,1-3H3
InChIKeyREYDEAINXOPQJX-UHFFFAOYSA-N
MW500.35 g/mol
LogP2.51
Rot. Bonds8

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

2-[5-[2-(5-bromo-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 165061031) has the molecular formula C18H19BrFN5O4S and a molecular weight of 500.35 g/mol. Its IUPAC name is 2-[5-[2-(5-bromo-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[5-[2-(5-bromo-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID165061031
Molecular FormulaC18H19BrFN5O4S
Molecular Weight500.35 g/mol
Exact Mass499.03
IUPAC Name2-[5-[2-(5-bromo-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
SMILESCCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3cnsc3Br)cc2F)c1=O
InChIInChI=1S/C18H19BrFN5O4S/c1-4-24-14(8-26)23-25(18(24)28)16-12(20)6-11(17(22-16)29-9(2)3)13(27)5-10-7-21-30-15(10)19/h6-7,9,26H,4-5,8H2,1-3H3
InChIKeyREYDEAINXOPQJX-UHFFFAOYSA-N
XLogP2.51
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(5-bromo-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-[5-[2-(5-bromo-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 165061031) is 2-[5-[2-(5-bromo-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[5-[2-(5-bromo-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-[5-[2-(5-bromo-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2nc(OC(C)C)c(C(=O)Cc3cnsc3Br)cc2F)c1=O.
What is the InChIKey of 2-[5-[2-(5-bromo-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is REYDEAINXOPQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN5O4S/c1-4-24-14(8-26)23-25(18(24)28)16-12(20)6-11(17(22-16)29-9(2)3)13(27)5-10-7-21-30-15(10)19/h6-7,9,26H,4-5,8H2,1-3H3.
What are the key properties of 2-[5-[2-(5-bromo-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2-[5-[2-(5-bromo-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 500.35 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(5-bromo-1,2-thiazol-4-yl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 165061031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).