1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C11H6Cl2N4O — CID 60710329

IUPAC1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C11H6Cl2N4O/c12-7-1-2-9(13)8(3-7)10(18)5-17-6-15-11(4-14)16-17/h1-3,6H,5H2
InChIKeyJWOABKVUGZCVDE-UHFFFAOYSA-N
MW281.10 g/mol
LogP2.34
Rot. Bonds3

About 1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 60710329) has the molecular formula C11H6Cl2N4O and a molecular weight of 281.10 g/mol. Its IUPAC name is 1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID60710329
Molecular FormulaC11H6Cl2N4O
Molecular Weight281.10 g/mol
Exact Mass279.99
IUPAC Name1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(CC(=O)c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C11H6Cl2N4O/c12-7-1-2-9(13)8(3-7)10(18)5-17-6-15-11(4-14)16-17/h1-3,6H,5H2
InChIKeyJWOABKVUGZCVDE-UHFFFAOYSA-N
XLogP2.34
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-(2,5-dichlorophenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 126841222
1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 17444880
1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 60709677
1-[3-(2-fluorophenyl)-2-oxopropyl]-1,2,4-triazole-3-carbonitrile
CID 62949767
1-(2,5-dichlorophenyl)-2-pyrrolidin-1-ylethanone
CID 43227584
2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone
CID 43227244
N-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 97235838
2-(3-cyano-1,2,4-triazol-1-yl)-N-(2-hydroxyethyl)acetamide
CID 62952007
1-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 17499832
3-[2-(2,5-dichlorophenyl)-2-oxoethyl]quinazolin-4-one
CID 17436537
2-(3-cyano-1,2,4-triazol-1-yl)-N-prop-2-ynylacetamide
CID 60710130
1-[2-(2,5-dichlorophenyl)-2-oxoethyl]piperidin-4-one
CID 62053397

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 60710329) is 1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(CC(=O)c2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is JWOABKVUGZCVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N4O/c12-7-1-2-9(13)8(3-7)10(18)5-17-6-15-11(4-14)16-17/h1-3,6H,5H2.
What are the key properties of 1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 281.10 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dichlorophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 60710329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).