5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile

C12H9Cl3N4 — CID 94943705

IUPAC5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile
SMILESCCc1c(C#N)nnn1Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C12H9Cl3N4/c1-2-11-10(5-16)17-18-19(11)6-7-8(13)3-4-9(14)12(7)15/h3-4H,2,6H2,1H3
InChIKeyAMHLFTYDQGPRTE-UHFFFAOYSA-N
MW315.59 g/mol
LogP3.72
Rot. Bonds3

About 5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile

5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile (PubChem CID 94943705) has the molecular formula C12H9Cl3N4 and a molecular weight of 315.59 g/mol. Its IUPAC name is 5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile
PubChem CID94943705
Molecular FormulaC12H9Cl3N4
Molecular Weight315.59 g/mol
Exact Mass313.99
IUPAC Name5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile
SMILESCCc1c(C#N)nnn1Cc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C12H9Cl3N4/c1-2-11-10(5-16)17-18-19(11)6-7-8(13)3-4-9(14)12(7)15/h3-4H,2,6H2,1H3
InChIKeyAMHLFTYDQGPRTE-UHFFFAOYSA-N
XLogP3.72
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.59
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-ethyltriazole-4-carbonitrile
CID 69385908
5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile
CID 82203308
[5-methyl-1-[(2,3,6-trichlorophenyl)methyl]triazol-4-yl]methanol
CID 94943704
5-butyl-1-[(4-methylphenyl)methyl]triazole-4-carbonitrile
CID 82203184
1,5-dibenzyltriazole-4-carbonitrile
CID 82203072
5-butyl-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203488
5-[(2-chlorophenoxy)methyl]-1-pentyltriazole-4-carbonitrile
CID 82205781
1-benzyl-5-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203075
5-(2-phenylethyl)-1-propyltriazole-4-carbonitrile
CID 82204999
5-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]triazole-4-carbonitrile
CID 82204197
5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile
CID 94943413
1-[(4-chlorophenyl)methyl]-5-(4-methylphenyl)triazole-4-carbonitrile
CID 94943213

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile?
The IUPAC name of 5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile (CID 94943705) is 5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile.
What is the SMILES notation for 5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile?
The canonical SMILES for 5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile is CCc1c(C#N)nnn1Cc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile?
The InChIKey is AMHLFTYDQGPRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N4/c1-2-11-10(5-16)17-18-19(11)6-7-8(13)3-4-9(14)12(7)15/h3-4H,2,6H2,1H3.
What are the key properties of 5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile?
5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile has a molecular weight of 315.59 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-[(2,3,6-trichlorophenyl)methyl]triazole-4-carbonitrile is sourced from PubChem (CID 94943705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).