2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide

C9H6Cl2N4O — CID 3959697

IUPAC2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H6Cl2N4O/c10-5-1-2-6(7(11)3-5)8(16)14-9-12-4-13-15-9/h1-4H,(H2,12,13,14,15,16)
InChIKeyVHBUMTUFVJNBSG-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.36
Rot. Bonds2

About 2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide

2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 3959697) has the molecular formula C9H6Cl2N4O and a molecular weight of 257.08 g/mol. Its IUPAC name is 2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID3959697
Molecular FormulaC9H6Cl2N4O
Molecular Weight257.08 g/mol
Exact Mass255.99
IUPAC Name2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H6Cl2N4O/c10-5-1-2-6(7(11)3-5)8(16)14-9-12-4-13-15-9/h1-4H,(H2,12,13,14,15,16)
InChIKeyVHBUMTUFVJNBSG-UHFFFAOYSA-N
XLogP2.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide (CID 3959697) is 2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide is O=C(Nc1ncn[nH]1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is VHBUMTUFVJNBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N4O/c10-5-1-2-6(7(11)3-5)8(16)14-9-12-4-13-15-9/h1-4H,(H2,12,13,14,15,16).
What are the key properties of 2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide?
2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 257.08 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 3959697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).