2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide

C12H10ClF3N4O — CID 122570554

IUPAC2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NCCn1ccnn1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H10ClF3N4O/c13-10-2-1-8(12(14,15)16)7-9(10)11(21)17-3-5-20-6-4-18-19-20/h1-2,4,6-7H,3,5H2,(H,17,21)
InChIKeyLREGCWDKAOYAQL-UHFFFAOYSA-N
MW318.69 g/mol
LogP2.38
Rot. Bonds4

About 2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 122570554) has the molecular formula C12H10ClF3N4O and a molecular weight of 318.69 g/mol. Its IUPAC name is 2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID122570554
Molecular FormulaC12H10ClF3N4O
Molecular Weight318.69 g/mol
Exact Mass318.05
IUPAC Name2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESO=C(NCCn1ccnn1)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H10ClF3N4O/c13-10-2-1-8(12(14,15)16)7-9(10)11(21)17-3-5-20-6-4-18-19-20/h1-2,4,6-7H,3,5H2,(H,17,21)
InChIKeyLREGCWDKAOYAQL-UHFFFAOYSA-N
XLogP2.38
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.69
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[2-(triazol-1-yl)ethyl]urea
CID 75502071
2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide
CID 91775896
2-chloro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 90650316
4-bromo-2-sulfanyl-N-[2-(triazol-1-yl)ethyl]benzamide
CID 107034780
2-(4-chlorophenyl)-N-[2-(triazol-1-yl)ethyl]acetamide
CID 126799160
2-chloro-N-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 131920436
4-(methylamino)-N-[2-(triazol-1-yl)ethyl]pyridine-3-carboxamide
CID 113413228
3-fluoro-2-(methylamino)-N-[2-(triazol-1-yl)ethyl]pyridine-4-carboxamide
CID 105387292
3-hydrazinyl-N-[2-(triazol-1-yl)ethyl]pyridine-4-carboxamide
CID 105072445
2-chloro-N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]benzamide
CID 90588569
2-naphthalen-1-yl-N-[2-(triazol-1-yl)ethyl]benzamide
CID 166387441
3,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496972

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide (CID 122570554) is 2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide is O=C(NCCn1ccnn1)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is LREGCWDKAOYAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N4O/c13-10-2-1-8(12(14,15)16)7-9(10)11(21)17-3-5-20-6-4-18-19-20/h1-2,4,6-7H,3,5H2,(H,17,21).
What are the key properties of 2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 318.69 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(triazol-1-yl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 122570554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).