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

C20H21ClFN5O4 — CID 164951907

IUPAC2-[5-[2-(4-chloro-3-pyridinyl)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)Cc3cnccc3Cl)cc2F)c1=O
InChIInChI=1S/C20H21ClFN5O4/c1-4-26-17(10-28)25-27(20(26)30)18-15(22)8-13(19(24-18)31-11(2)3)16(29)7-12-9-23-6-5-14(12)21/h5-6,8-9,11,28H,4,7,10H2,1-3H3
InChIKeyAQHDWOAYPUESRW-UHFFFAOYSA-N
MW449.87 g/mol
LogP2.34
Rot. Bonds8

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

2-[5-[2-(4-chloro-3-pyridinyl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 164951907) has the molecular formula C20H21ClFN5O4 and a molecular weight of 449.87 g/mol. Its IUPAC name is 2-[5-[2-(4-chloro-3-pyridinyl)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-(4-chloro-3-pyridinyl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
PubChem CID164951907
Molecular FormulaC20H21ClFN5O4
Molecular Weight449.87 g/mol
Exact Mass449.13
IUPAC Name2-[5-[2-(4-chloro-3-pyridinyl)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)Cc3cnccc3Cl)cc2F)c1=O
InChIInChI=1S/C20H21ClFN5O4/c1-4-26-17(10-28)25-27(20(26)30)18-15(22)8-13(19(24-18)31-11(2)3)16(29)7-12-9-23-6-5-14(12)21/h5-6,8-9,11,28H,4,7,10H2,1-3H3
InChIKeyAQHDWOAYPUESRW-UHFFFAOYSA-N
XLogP2.34
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-chloro-3-pyridinyl)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-(4-chloro-3-pyridinyl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 164951907) is 2-[5-[2-(4-chloro-3-pyridinyl)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-(4-chloro-3-pyridinyl)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-(4-chloro-3-pyridinyl)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)Cc3cnccc3Cl)cc2F)c1=O.
What is the InChIKey of 2-[5-[2-(4-chloro-3-pyridinyl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
The InChIKey is AQHDWOAYPUESRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O4/c1-4-26-17(10-28)25-27(20(26)30)18-15(22)8-13(19(24-18)31-11(2)3)16(29)7-12-9-23-6-5-14(12)21/h5-6,8-9,11,28H,4,7,10H2,1-3H3.
What are the key properties of 2-[5-[2-(4-chloro-3-pyridinyl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?
2-[5-[2-(4-chloro-3-pyridinyl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 449.87 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-chloro-3-pyridinyl)acetyl]-3-fluoro-6-propan-2-yloxy-2-pyridinyl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 164951907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).