3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole

C14H18ClN3 — CID 55185163

IUPAC3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(C(C)n2c(Cl)nnc2C(C)C)cc1
InChIInChI=1S/C14H18ClN3/c1-9(2)13-16-17-14(15)18(13)11(4)12-7-5-10(3)6-8-12/h5-9,11H,1-4H3
InChIKeyUFNJNAPNMMQURF-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.97
Rot. Bonds3

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

3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole (PubChem CID 55185163) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole
PubChem CID55185163
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole
SMILESCc1ccc(C(C)n2c(Cl)nnc2C(C)C)cc1
InChIInChI=1S/C14H18ClN3/c1-9(2)13-16-17-14(15)18(13)11(4)12-7-5-10(3)6-8-12/h5-9,11H,1-4H3
InChIKeyUFNJNAPNMMQURF-UHFFFAOYSA-N
XLogP3.97
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-5-chloro-4-[1-(4-methylphenyl)ethyl]-1,2,4-triazole
CID 63389243
bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);dichloride
CID 11319478
3-chloro-4-(3,3-dimethylbutan-2-yl)-5-propan-2-yl-1,2,4-triazole
CID 104830085
4-[1-(4-bromophenyl)ethyl]-3-chloro-5-propyl-1,2,4-triazole
CID 63389344
4-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]pyridine
CID 63385375
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
3-chloro-4-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,2,4-triazole
CID 63384351
3-chloro-5-methyl-4-(1-thiophen-3-ylethyl)-1,2,4-triazole
CID 63385491
1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride
CID 11551268
1-methyl-4-propan-2-ylbenzene;ruthenium(3+);triiodide
CID 175881712

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole (CID 55185163) is 3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole is Cc1ccc(C(C)n2c(Cl)nnc2C(C)C)cc1.
What is the InChIKey of 3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole?
The InChIKey is UFNJNAPNMMQURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-9(2)13-16-17-14(15)18(13)11(4)12-7-5-10(3)6-8-12/h5-9,11H,1-4H3.
What are the key properties of 3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole has a molecular weight of 263.77 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(4-methylphenyl)ethyl]-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 55185163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).