4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one

C11H10ClN3O — CID 13176332

IUPAC4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CC2)n1-c1cccc(Cl)c1
InChIInChI=1S/C11H10ClN3O/c12-8-2-1-3-9(6-8)15-10(7-4-5-7)13-14-11(15)16/h1-3,6-7H,4-5H2,(H,14,16)
InChIKeyHNQYEBDHQSTAAH-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.09
Rot. Bonds2

About 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one

4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 13176332) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID13176332
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(C2CC2)n1-c1cccc(Cl)c1
InChIInChI=1S/C11H10ClN3O/c12-8-2-1-3-9(6-8)15-10(7-4-5-7)13-14-11(15)16/h1-3,6-7H,4-5H2,(H,14,16)
InChIKeyHNQYEBDHQSTAAH-UHFFFAOYSA-N
XLogP2.09
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one (CID 13176332) is 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(C2CC2)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is HNQYEBDHQSTAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c12-8-2-1-3-9(6-8)15-10(7-4-5-7)13-14-11(15)16/h1-3,6-7H,4-5H2,(H,14,16).
What are the key properties of 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one?
4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 235.67 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 13176332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).