4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one

C9H13N5O — CID 50981793

IUPAC4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Cn2cccn2)n[nH]c1=O
InChIInChI=1S/C9H13N5O/c1-2-5-14-8(11-12-9(14)15)7-13-6-3-4-10-13/h3-4,6H,2,5,7H2,1H3,(H,12,15)
InChIKeyXRQDZIILOOTPIR-UHFFFAOYSA-N
MW207.24 g/mol
LogP0.23
Rot. Bonds4

About 4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one

4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50981793) has the molecular formula C9H13N5O and a molecular weight of 207.24 g/mol. Its IUPAC name is 4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID50981793
Molecular FormulaC9H13N5O
Molecular Weight207.24 g/mol
Exact Mass207.11
IUPAC Name4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESCCCn1c(Cn2cccn2)n[nH]c1=O
InChIInChI=1S/C9H13N5O/c1-2-5-14-8(11-12-9(14)15)7-13-6-3-4-10-13/h3-4,6H,2,5,7H2,1H3,(H,12,15)
InChIKeyXRQDZIILOOTPIR-UHFFFAOYSA-N
XLogP0.23
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.24
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one (CID 50981793) is 4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one is CCCn1c(Cn2cccn2)n[nH]c1=O.
What is the InChIKey of 4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is XRQDZIILOOTPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O/c1-2-5-14-8(11-12-9(14)15)7-13-6-3-4-10-13/h3-4,6H,2,5,7H2,1H3,(H,12,15).
What are the key properties of 4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one?
4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 207.24 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-(pyrazol-1-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50981793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).