2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole

C13H20N4OS — CID 87037660

IUPAC2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole
SMILESCn1cc(CCCSc2nnc(C(C)(C)C)o2)cn1
InChIInChI=1S/C13H20N4OS/c1-13(2,3)11-15-16-12(18-11)19-7-5-6-10-8-14-17(4)9-10/h8-9H,5-7H2,1-4H3
InChIKeyYAKRRXWHYWOXBN-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.83
Rot. Bonds5

About 2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole

2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole (PubChem CID 87037660) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole
PubChem CID87037660
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole
SMILESCn1cc(CCCSc2nnc(C(C)(C)C)o2)cn1
InChIInChI=1S/C13H20N4OS/c1-13(2,3)11-15-16-12(18-11)19-7-5-6-10-8-14-17(4)9-10/h8-9H,5-7H2,1-4H3
InChIKeyYAKRRXWHYWOXBN-UHFFFAOYSA-N
XLogP2.83
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole 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

5-(4-fluorophenyl)-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3-oxazole
CID 78892959
4-cyclopropyl-3-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
CID 87009382
2-methyl-5-(1-methylpyrazol-4-yl)pentan-2-ol
CID 164967779
3-(1-methylpyrazol-4-yl)propan-1-amine
CID 47003365
1-methyl-4-propylpyrazole;propane
CID 155742221
3-(4-fluorophenyl)-4-methyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
CID 87037569
5,6-dimethyl-4-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidine
CID 87037559
4-[3-(3-methoxyphenyl)sulfanylpropyl]-1-methylpyrazole
CID 87037654
2,2-dimethyl-6-(1-methylpyrazol-4-yl)hexan-3-one
CID 64505015
5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
CID 87009371
5,6-dimethyl-2-[3-(1-methylpyrazol-4-yl)propylsulfanyl]thieno[2,3-d]pyrimidin-4-amine
CID 87009391
3-benzyl-4-ethyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,2,4-triazole
CID 87009317

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole (CID 87037660) is 2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole is Cn1cc(CCCSc2nnc(C(C)(C)C)o2)cn1.
What is the InChIKey of 2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is YAKRRXWHYWOXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-13(2,3)11-15-16-12(18-11)19-7-5-6-10-8-14-17(4)9-10/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole?
2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 280.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 87037660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).