5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one

C10H11ClN4O — CID 135632987

IUPAC5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CNc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C10H11ClN4O/c1-15-10(16)13-9(14-15)6-12-8-4-2-3-7(11)5-8/h2-5,12H,6H2,1H3,(H,13,14,16)
InChIKeyLILAXBSYWBMBED-UHFFFAOYSA-N
MW238.68 g/mol
LogP1.37
Rot. Bonds3

About 5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 135632987) has the molecular formula C10H11ClN4O and a molecular weight of 238.68 g/mol. Its IUPAC name is 5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID135632987
Molecular FormulaC10H11ClN4O
Molecular Weight238.68 g/mol
Exact Mass238.06
IUPAC Name5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(CNc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C10H11ClN4O/c1-15-10(16)13-9(14-15)6-12-8-4-2-3-7(11)5-8/h2-5,12H,6H2,1H3,(H,13,14,16)
InChIKeyLILAXBSYWBMBED-UHFFFAOYSA-N
XLogP1.37
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 135632987) is 5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(CNc2cccc(Cl)c2)[nH]c1=O.
What is the InChIKey of 5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is LILAXBSYWBMBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O/c1-15-10(16)13-9(14-15)6-12-8-4-2-3-7(11)5-8/h2-5,12H,6H2,1H3,(H,13,14,16).
What are the key properties of 5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 238.68 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloroanilino)methyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135632987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).