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

C15H20ClN3 — CID 63389243

IUPAC3-tert-butyl-5-chloro-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole
SMILESCc1ccc(C(C)n2c(Cl)nnc2C(C)(C)C)cc1
InChIInChI=1S/C15H20ClN3/c1-10-6-8-12(9-7-10)11(2)19-13(15(3,4)5)17-18-14(19)16/h6-9,11H,1-5H3
InChIKeyDDDYWKDUONLKQP-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.15
Rot. Bonds2

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

3-tert-butyl-5-chloro-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole (PubChem CID 63389243) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-tert-butyl-5-chloro-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-tert-butyl-5-chloro-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole
PubChem CID63389243
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name3-tert-butyl-5-chloro-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole
SMILESCc1ccc(C(C)n2c(Cl)nnc2C(C)(C)C)cc1
InChIInChI=1S/C15H20ClN3/c1-10-6-8-12(9-7-10)11(2)19-13(15(3,4)5)17-18-14(19)16/h6-9,11H,1-5H3
InChIKeyDDDYWKDUONLKQP-UHFFFAOYSA-N
XLogP4.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole
CID 55185163
3-tert-butyl-5-chloro-4-propan-2-yl-1,2,4-triazole
CID 63383872
3-chloro-5-cyclopropyl-4-[1-(4-methoxyphenyl)ethyl]-1,2,4-triazole
CID 66243669
1-[(2S)-3,3-dimethylbutan-2-yl]-4-methylbenzene
CID 58051727
bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);dichloride
CID 11319478
3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole
CID 63385491
4-[1-(3-chloro-5-ethyl-1,2,4-triazol-4-yl)ethyl]pyridine
CID 63385765
1-[1-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrole
CID 55029213
2-methyl-3-(4-methylphenyl)butan-2-amine
CID 137466082
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
bis(dichloroosmium);bis(1-methyl-4-propan-2-ylbenzene)
CID 10952856
dichlororuthenium;1-methyl-4-propan-2-ylbenzene
CID 11141294

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-chloro-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole?
The IUPAC name of 3-tert-butyl-5-chloro-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole (CID 63389243) is 3-tert-butyl-5-chloro-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-tert-butyl-5-chloro-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-tert-butyl-5-chloro-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole is Cc1ccc(C(C)n2c(Cl)nnc2C(C)(C)C)cc1.
What is the InChIKey of 3-tert-butyl-5-chloro-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole?
The InChIKey is DDDYWKDUONLKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-10-6-8-12(9-7-10)11(2)19-13(15(3,4)5)17-18-14(19)16/h6-9,11H,1-5H3.
What are the key properties of 3-tert-butyl-5-chloro-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole?
3-tert-butyl-5-chloro-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole has a molecular weight of 277.80 g/mol, XLogP of 4.15, 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-(4-methylphenyl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 63389243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).