3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole

C14H16Cl3N3 — CID 63384413

IUPAC3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole
SMILESCC(c1ccc(Cl)cc1Cl)n1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C14H16Cl3N3/c1-8(10-6-5-9(15)7-11(10)16)20-12(14(2,3)4)18-19-13(20)17/h5-8H,1-4H3
InChIKeyOJKMMDJWVPIVMA-UHFFFAOYSA-N
MW332.66 g/mol
LogP5.15
Rot. Bonds2

About 3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole

3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole (PubChem CID 63384413) has the molecular formula C14H16Cl3N3 and a molecular weight of 332.66 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole
PubChem CID63384413
Molecular FormulaC14H16Cl3N3
Molecular Weight332.66 g/mol
Exact Mass331.04
IUPAC Name3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole
SMILESCC(c1ccc(Cl)cc1Cl)n1c(Cl)nnc1C(C)(C)C
InChIInChI=1S/C14H16Cl3N3/c1-8(10-6-5-9(15)7-11(10)16)20-12(14(2,3)4)18-19-13(20)17/h5-8H,1-4H3
InChIKeyOJKMMDJWVPIVMA-UHFFFAOYSA-N
XLogP5.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.66
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(2,4-dichlorophenyl)ethanamine
CID 2496562
1-(2,4-dichlorophenyl)ethanamine;ethane
CID 142953133
3-[1-(2,4-dichlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81338762
1-[1-(2,4-dichlorophenyl)ethyl]pyrrole-2,5-dione
CID 43198816
2-(tert-butylamino)-1-(2,4-dichlorophenyl)propan-1-ol
CID 82313291
1-[1-(2,4-dichlorophenyl)ethyl]-3H-imidazo[4,5-c]pyridine-2-thione
CID 79295274
N-[[3-[1-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66147536
2-tert-butyl-5-(2,4-dichlorophenyl)-3-propan-2-ylimidazol-4-amine
CID 63467471
3-tert-butyl-N-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 65272589
3-[1-(2,4-dichlorophenyl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289627
2,4-dichloro-1-(1-chloro-2-methylpropyl)benzene
CID 63443975
(S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 11565570

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole (CID 63384413) is 3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole is CC(c1ccc(Cl)cc1Cl)n1c(Cl)nnc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole?
The InChIKey is OJKMMDJWVPIVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3N3/c1-8(10-6-5-9(15)7-11(10)16)20-12(14(2,3)4)18-19-13(20)17/h5-8H,1-4H3.
What are the key properties of 3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole?
3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole has a molecular weight of 332.66 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-chloro-4-[1-(2,4-dichlorophenyl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 63384413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).