methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;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

C74H99N21O3S — CID 158997107

About methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;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

methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;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 158997107) has the molecular formula C74H99N21O3S and a molecular weight of 1362.82 g/mol. Its IUPAC name is methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;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 Name: methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;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: 158997107
• Molecular Formula: C74H99N21O3S
• Molecular Weight: 1362.82 g/mol
• Exact Mass: 1361.80
• IUPAC Name: methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;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
• SMILES: C.C.C.CC(C)c1n[nH]c(=S)n1C.CC(C)c1nc(-c2ccccc2)n[nH]1.CC(C)c1nc(-c2ccncc2)n[nH]1.CC(C)c1noc(-c2ccccc2)n1.CC(C)c1noc(-c2ccncc2)n1.Cc1ccc(-c2n[nH]c(C(C)C)n2)cc1.Cc1ccc(-c2nc(C(C)C)no2)cn1
• InChI: InChI=1S/C12H15N3.C11H13N3O.C11H13N3.C11H12N2O.C10H12N4.C10H11N3O.C6H11N3S.3CH4/c1-8(2)11-13-12(15-14-11)10-6-4-9(3)5-7-10;1-7(2)10-13-11(15-14-10)9-5-4-8(3)12-6-9;2*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;1-4(2)5-7-8-6(10)9(5)3;;;/h4-8H,1-3H3,(H,13,14,15);4-7H,1-3H3;3-8H,1-2H3,(H,12,13,14);3-8H,1-2H3;3-7H,1-2H3,(H,12,13,14);3-7H,1-2H3;4H,1-3H3,(H,8,10);3*1H4
• InChIKey: JQWHYBRHBRDZLM-UHFFFAOYSA-N
• XLogP: 18.68
• TPSA: 313.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1362.82
LogP ≤ 5	18.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;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 methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;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 158997107) is methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;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 methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;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 methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;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 C.C.C.CC(C)c1n[nH]c(=S)n1C.CC(C)c1nc(-c2ccccc2)n[nH]1.CC(C)c1nc(-c2ccncc2)n[nH]1.CC(C)c1noc(-c2ccccc2)n1.CC(C)c1noc(-c2ccncc2)n1.Cc1ccc(-c2n[nH]c(C(C)C)n2)cc1.Cc1ccc(-c2nc(C(C)C)no2)cn1.

What is the InChIKey of methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;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 JQWHYBRHBRDZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3.C11H13N3O.C11H13N3.C11H12N2O.C10H12N4.C10H11N3O.C6H11N3S.3CH4/c1-8(2)11-13-12(15-14-11)10-6-4-9(3)5-7-10;1-7(2)10-13-11(15-14-10)9-5-4-8(3)12-6-9;2*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;1-4(2)5-7-8-6(10)9(5)3;;;/h4-8H,1-3H3,(H,13,14,15);4-7H,1-3H3;3-8H,1-2H3,(H,12,13,14);3-8H,1-2H3;3-7H,1-2H3,(H,12,13,14);3-7H,1-2H3;4H,1-3H3,(H,8,10);3*1H4.

What are the key properties of methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;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?

methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;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 1362.82 g/mol, XLogP of 18.68, 13 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methane;3-(4-methylphenyl)-5-propan-2-yl-1H-1,2,4-triazole;4-methyl-3-propan-2-yl-1H-1,2,4-triazole-5-thione;5-(6-methyl-3-pyridinyl)-3-propan-2-yl-1,2,4-oxadiazole;5-phenyl-3-propan-2-yl-1,2,4-oxadiazole;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 158997107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).