3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole

C14H21N5OS — CID 75442527

IUPAC3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1nnc(CSCc2nc(C(C)(C)C)no2)n1C1CC1
InChIInChI=1S/C14H21N5OS/c1-9-16-17-11(19(9)10-5-6-10)7-21-8-12-15-13(18-20-12)14(2,3)4/h10H,5-8H2,1-4H3
InChIKeyQRYDOSJNIFSADA-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.04
Rot. Bonds5

About 3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 75442527) has the molecular formula C14H21N5OS and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole
PubChem CID75442527
Molecular FormulaC14H21N5OS
Molecular Weight307.42 g/mol
Exact Mass307.15
IUPAC Name3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1nnc(CSCc2nc(C(C)(C)C)no2)n1C1CC1
InChIInChI=1S/C14H21N5OS/c1-9-16-17-11(19(9)10-5-6-10)7-21-8-12-15-13(18-20-12)14(2,3)4/h10H,5-8H2,1-4H3
InChIKeyQRYDOSJNIFSADA-UHFFFAOYSA-N
XLogP3.04
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-tert-butyl-5-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 46574985
4-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-2-methyl-1,3-thiazole
CID 75399794
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propan-1-ol
CID 66113411
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-2-methylpropan-1-amine
CID 66225179
[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313722
3-tert-butyl-5-[[(2R)-2-methyl-3-methylsulfonylpropyl]sulfanylmethyl]-1,2,4-oxadiazole
CID 97320417
1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]cyclobutan-1-amine
CID 79850996
[4-cyclopropyl-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314384
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-cyclopropylpropanamide
CID 47321486
5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 8723550
3-tert-butyl-5-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 47154950
1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]azetidin-3-amine
CID 65250262

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole (CID 75442527) is 3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole is Cc1nnc(CSCc2nc(C(C)(C)C)no2)n1C1CC1.
What is the InChIKey of 3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is QRYDOSJNIFSADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5OS/c1-9-16-17-11(19(9)10-5-6-10)7-21-8-12-15-13(18-20-12)14(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 307.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 75442527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).