3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide

C9H6Cl2N4O — CID 3432676

IUPAC3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H6Cl2N4O/c10-7-2-1-6(3-8(7)11)9(16)14-15-4-12-13-5-15/h1-5H,(H,14,16)
InChIKeyKVLXLAMZUITAAK-UHFFFAOYSA-N
MW257.08 g/mol
LogP1.97
Rot. Bonds2

About 3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide

3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 3432676) has the molecular formula C9H6Cl2N4O and a molecular weight of 257.08 g/mol. Its IUPAC name is 3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID3432676
Molecular FormulaC9H6Cl2N4O
Molecular Weight257.08 g/mol
Exact Mass255.99
IUPAC Name3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H6Cl2N4O/c10-7-2-1-6(3-8(7)11)9(16)14-15-4-12-13-5-15/h1-5H,(H,14,16)
InChIKeyKVLXLAMZUITAAK-UHFFFAOYSA-N
XLogP1.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide (CID 3432676) is 3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide is O=C(Nn1cnnc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is KVLXLAMZUITAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N4O/c10-7-2-1-6(3-8(7)11)9(16)14-15-4-12-13-5-15/h1-5H,(H,14,16).
What are the key properties of 3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide?
3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 257.08 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 3432676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).