2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide

C9H5Cl3N4O — CID 659923

IUPAC2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H5Cl3N4O/c10-4-1-2-5(11)7(12)6(4)8(17)15-9-13-3-14-16-9/h1-3H,(H2,13,14,15,16,17)
InChIKeyKBDDCRNUQDKWIA-UHFFFAOYSA-N
MW291.53 g/mol
LogP3.02
Rot. Bonds2

About 2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide

2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 659923) has the molecular formula C9H5Cl3N4O and a molecular weight of 291.53 g/mol. Its IUPAC name is 2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID659923
Molecular FormulaC9H5Cl3N4O
Molecular Weight291.53 g/mol
Exact Mass289.95
IUPAC Name2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H5Cl3N4O/c10-4-1-2-5(11)7(12)6(4)8(17)15-9-13-3-14-16-9/h1-3H,(H2,13,14,15,16,17)
InChIKeyKBDDCRNUQDKWIA-UHFFFAOYSA-N
XLogP3.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide (CID 659923) is 2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide is O=C(Nc1ncn[nH]1)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is KBDDCRNUQDKWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3N4O/c10-4-1-2-5(11)7(12)6(4)8(17)15-9-13-3-14-16-9/h1-3H,(H2,13,14,15,16,17).
What are the key properties of 2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide?
2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 291.53 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trichloro-N-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 659923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).