3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole

C13H16ClN3 — CID 63384684

IUPAC3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CCc1ccccc1
InChIInChI=1S/C13H16ClN3/c1-10(2)12-15-16-13(14)17(12)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyZUQHRMJSZRKUCF-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.30
Rot. Bonds4

About 3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole

3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 63384684) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID63384684
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1CCc1ccccc1
InChIInChI=1S/C13H16ClN3/c1-10(2)12-15-16-13(14)17(12)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyZUQHRMJSZRKUCF-UHFFFAOYSA-N
XLogP3.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(3-phenylbutyl)-5-propan-2-yl-1,2,4-triazole
CID 63385363
3-chloro-5-ethyl-4-(2-phenylethyl)-1,2,4-triazole
CID 63384637
4-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]pyridine
CID 63385375
3-chloro-5-cyclopropyl-4-(2-phenylethyl)-1,2,4-triazole
CID 55184754
4-(2-phenylethyl)-1,2,4-triazole-3,5-diamine
CID 175917505
3-chloro-5-methyl-4-[2-(3-methylphenyl)ethyl]-1,2,4-triazole
CID 63385719
3-benzylsulfanyl-4-ethyl-5-propan-2-yl-1,2,4-triazole
CID 28564028
3-[(3-chloro-5-propan-2-yl-1,2,4-triazol-4-yl)methyl]-1,2-oxazole
CID 81174134
1,4-di(propan-2-yl)benzene;propylbenzene
CID 174543060
2-(1-chloroethyl)-3-(2-phenylethyl)imidazo[4,5-b]pyridine
CID 79289928
1-benzyl-4-methyl-2,5-di(propan-2-yl)imidazole
CID 167352865
2-(1-chloroethyl)-1-[2-(4-chlorophenyl)ethyl]benzimidazole
CID 63545217

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole (CID 63384684) is 3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole is CC(C)c1nnc(Cl)n1CCc1ccccc1.
What is the InChIKey of 3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is ZUQHRMJSZRKUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-10(2)12-15-16-13(14)17(12)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole?
3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 249.75 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 63384684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).