2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one

C9H12FN5O — CID 167772844

IUPAC2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one
SMILESCn1cnc(=O)n1Cc1ccn(CCF)n1
InChIInChI=1S/C9H12FN5O/c1-13-7-11-9(16)15(13)6-8-2-4-14(12-8)5-3-10/h2,4,7H,3,5-6H2,1H3
InChIKeyIIWSTGFYWBQWNZ-UHFFFAOYSA-N
MW225.23 g/mol
LogP-0.20
Rot. Bonds4

About 2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one

2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one (PubChem CID 167772844) has the molecular formula C9H12FN5O and a molecular weight of 225.23 g/mol. Its IUPAC name is 2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one
PubChem CID167772844
Molecular FormulaC9H12FN5O
Molecular Weight225.23 g/mol
Exact Mass225.10
IUPAC Name2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one
SMILESCn1cnc(=O)n1Cc1ccn(CCF)n1
InChIInChI=1S/C9H12FN5O/c1-13-7-11-9(16)15(13)6-8-2-4-14(12-8)5-3-10/h2,4,7H,3,5-6H2,1H3
InChIKeyIIWSTGFYWBQWNZ-UHFFFAOYSA-N
XLogP-0.20
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one (CID 167772844) is 2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one is Cn1cnc(=O)n1Cc1ccn(CCF)n1.
What is the InChIKey of 2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one?
The InChIKey is IIWSTGFYWBQWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN5O/c1-13-7-11-9(16)15(13)6-8-2-4-14(12-8)5-3-10/h2,4,7H,3,5-6H2,1H3.
What are the key properties of 2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one?
2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one has a molecular weight of 225.23 g/mol, XLogP of -0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]-1-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 167772844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).