2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

C11H7Cl5N4O — CID 70540880

IUPAC2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESO=C(NC(c1ncn[nH]1)C(Cl)(Cl)Cl)c1c(Cl)cccc1Cl
InChIInChI=1S/C11H7Cl5N4O/c12-5-2-1-3-6(13)7(5)10(21)19-8(11(14,15)16)9-17-4-18-20-9/h1-4,8H,(H,19,21)(H,17,18,20)
InChIKeyOLBIVHHKYQHILR-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.95
Rot. Bonds3

About 2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 70540880) has the molecular formula C11H7Cl5N4O and a molecular weight of 388.47 g/mol. Its IUPAC name is 2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID70540880
Molecular FormulaC11H7Cl5N4O
Molecular Weight388.47 g/mol
Exact Mass385.91
IUPAC Name2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESO=C(NC(c1ncn[nH]1)C(Cl)(Cl)Cl)c1c(Cl)cccc1Cl
InChIInChI=1S/C11H7Cl5N4O/c12-5-2-1-3-6(13)7(5)10(21)19-8(11(14,15)16)9-17-4-18-20-9/h1-4,8H,(H,19,21)(H,17,18,20)
InChIKeyOLBIVHHKYQHILR-UHFFFAOYSA-N
XLogP3.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103716588
2,6-dichloro-N-(2,2,2-trifluoro-1-phenylethyl)benzamide
CID 142643393
(E)-3-(2,6-dichlorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]prop-2-enamide
CID 103716201
2-[(2,6-dichlorobenzoyl)amino]-2-phenylacetic acid
CID 43079894
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-2-carboxamide
CID 103722949
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 103716638
2,6-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856631
(2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid
CID 107316081
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618
N-(2-chlorophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 804912
2-(2,6-dichlorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 65363305
2,6-dichloro-N-(5-ethyl-1H-pyrazol-3-yl)benzamide
CID 113433751

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 70540880) is 2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is O=C(NC(c1ncn[nH]1)C(Cl)(Cl)Cl)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is OLBIVHHKYQHILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl5N4O/c12-5-2-1-3-6(13)7(5)10(21)19-8(11(14,15)16)9-17-4-18-20-9/h1-4,8H,(H,19,21)(H,17,18,20).
What are the key properties of 2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 388.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2,2,2-trichloro-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 70540880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).