2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one

C21H18FN5O2S — CID 58051049

IUPAC2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
SMILESCc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)CCc1ccccn1
InChIInChI=1S/C21H18FN5O2S/c1-14-19(18(28)10-9-17-4-2-3-11-23-17)30-20(25-14)26-13-24-27(21(26)29)12-15-5-7-16(22)8-6-15/h2-8,11,13H,9-10,12H2,1H3
InChIKeyUEVCUWQQVPIPOO-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.20
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one

2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one (PubChem CID 58051049) has the molecular formula C21H18FN5O2S and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
PubChem CID58051049
Molecular FormulaC21H18FN5O2S
Molecular Weight423.47 g/mol
Exact Mass423.12
IUPAC Name2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
SMILESCc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)CCc1ccccn1
InChIInChI=1S/C21H18FN5O2S/c1-14-19(18(28)10-9-17-4-2-3-11-23-17)30-20(25-14)26-13-24-27(21(26)29)12-15-5-7-16(22)8-6-15/h2-8,11,13H,9-10,12H2,1H3
InChIKeyUEVCUWQQVPIPOO-UHFFFAOYSA-N
XLogP3.20
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one (CID 58051049) is 2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one is Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)CCc1ccccn1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
The InChIKey is UEVCUWQQVPIPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2S/c1-14-19(18(28)10-9-17-4-2-3-11-23-17)30-20(25-14)26-13-24-27(21(26)29)12-15-5-7-16(22)8-6-15/h2-8,11,13H,9-10,12H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one?
2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one has a molecular weight of 423.47 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 58051049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).