3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine

C42H48ClN13O — CID 159385795

IUPAC3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine
SMILESCC(C)c1nc(-c2ccc(Cl)cc2)n[nH]1.CC(C)c1nc(-c2ccccc2)n[nH]1.CC(C)c1nc(-c2ccncc2)n[nH]1.CC(C)c1noc(-c2ccncc2)n1
InChIInChI=1S/C11H12ClN3.C11H13N3.C10H12N4.C10H11N3O/c1-7(2)10-13-11(15-14-10)8-3-5-9(12)6-4-8;1-8(2)10-12-11(14-13-10)9-6-4-3-5-7-9;2*1-7(2)9-12-10(14-13-9)8-3-5-11-6-4-8/h3-7H,1-2H3,(H,13,14,15);3-8H,1-2H3,(H,12,13,14);3-7H,1-2H3,(H,12,13,14);3-7H,1-2H3
InChIKeyLLLZTXHNQKGXFR-UHFFFAOYSA-N
MW786.39 g/mol
LogP10.09
Rot. Bonds8

About 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine

3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine (PubChem CID 159385795) has the molecular formula C42H48ClN13O and a molecular weight of 786.39 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine
PubChem CID159385795
Molecular FormulaC42H48ClN13O
Molecular Weight786.39 g/mol
Exact Mass785.38
IUPAC Name3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine
SMILESCC(C)c1nc(-c2ccc(Cl)cc2)n[nH]1.CC(C)c1nc(-c2ccccc2)n[nH]1.CC(C)c1nc(-c2ccncc2)n[nH]1.CC(C)c1noc(-c2ccncc2)n1
InChIInChI=1S/C11H12ClN3.C11H13N3.C10H12N4.C10H11N3O/c1-7(2)10-13-11(15-14-10)8-3-5-9(12)6-4-8;1-8(2)10-12-11(14-13-10)9-6-4-3-5-7-9;2*1-7(2)9-12-10(14-13-9)8-3-5-11-6-4-8/h3-7H,1-2H3,(H,13,14,15);3-8H,1-2H3,(H,12,13,14);3-7H,1-2H3,(H,12,13,14);3-7H,1-2H3
InChIKeyLLLZTXHNQKGXFR-UHFFFAOYSA-N
XLogP10.09
TPSA189.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.39
LogP ≤ 510.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine with MolForge

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Related Compounds

3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;methane;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 157872109
3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine;3-propan-2-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
CID 159687862

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine?
The IUPAC name of 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine (CID 159385795) is 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine.
What is the SMILES notation for 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine?
The canonical SMILES for 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine is CC(C)c1nc(-c2ccc(Cl)cc2)n[nH]1.CC(C)c1nc(-c2ccccc2)n[nH]1.CC(C)c1nc(-c2ccncc2)n[nH]1.CC(C)c1noc(-c2ccncc2)n1.
What is the InChIKey of 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine?
The InChIKey is LLLZTXHNQKGXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3.C11H13N3.C10H12N4.C10H11N3O/c1-7(2)10-13-11(15-14-10)8-3-5-9(12)6-4-8;1-8(2)10-12-11(14-13-10)9-6-4-3-5-7-9;2*1-7(2)9-12-10(14-13-9)8-3-5-11-6-4-8/h3-7H,1-2H3,(H,13,14,15);3-8H,1-2H3,(H,12,13,14);3-7H,1-2H3,(H,12,13,14);3-7H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine?
3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine has a molecular weight of 786.39 g/mol, XLogP of 10.09, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-propan-2-yl-1H-1,2,4-triazole;3-phenyl-5-propan-2-yl-1H-1,2,4-triazole;3-propan-2-yl-5-pyridin-4-yl-1,2,4-oxadiazole;4-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)pyridine is sourced from PubChem (CID 159385795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).