5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one

C6H10ClN3O — CID 82840636

IUPAC5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(Cl)nn(C)c1=O
InChIInChI=1S/C6H10ClN3O/c1-3-4-10-5(7)8-9(2)6(10)11/h3-4H2,1-2H3
InChIKeyJZVRFEMXSHZHJB-UHFFFAOYSA-N
MW175.62 g/mol
LogP0.65
Rot. Bonds2

About 5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one

5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one (PubChem CID 82840636) has the molecular formula C6H10ClN3O and a molecular weight of 175.62 g/mol. Its IUPAC name is 5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one
PubChem CID82840636
Molecular FormulaC6H10ClN3O
Molecular Weight175.62 g/mol
Exact Mass175.05
IUPAC Name5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(Cl)nn(C)c1=O
InChIInChI=1S/C6H10ClN3O/c1-3-4-10-5(7)8-9(2)6(10)11/h3-4H2,1-2H3
InChIKeyJZVRFEMXSHZHJB-UHFFFAOYSA-N
XLogP0.65
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.62
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one?
The IUPAC name of 5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one (CID 82840636) is 5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one is CCCn1c(Cl)nn(C)c1=O.
What is the InChIKey of 5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one?
The InChIKey is JZVRFEMXSHZHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN3O/c1-3-4-10-5(7)8-9(2)6(10)11/h3-4H2,1-2H3.
What are the key properties of 5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one?
5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one has a molecular weight of 175.62 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-4-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 82840636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).