bis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole

C45H73F3N14O2S — CID 167557760

IUPACbis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)c1[nH]ncc1C(F)(F)F.CC(C)c1nncn1C.CC(C)c1nncs1.Cc1cn[nH]c1C(C)C.Cc1cnnn1C(C)C.Cc1conc1C(C)C.Cc1conc1C(C)C
InChIInChI=1S/C7H9F3N2.C7H12N2.2C7H11NO.2C6H11N3.C5H8N2S/c1-4(2)6-5(3-11-12-6)7(8,9)10;1-5(2)7-6(3)4-8-9-7;2*1-5(2)7-6(3)4-9-8-7;1-5(2)6-8-7-4-9(6)3;1-5(2)9-6(3)4-7-8-9;1-4(2)5-7-6-3-8-5/h3-4H,1-2H3,(H,11,12);4-5H,1-3H3,(H,8,9);4*4-5H,1-3H3;3-4H,1-2H3
InChIKeyDFUQKDRUCMWWBM-UHFFFAOYSA-N
MW931.24 g/mol
LogP12.37
Rot. Bonds7

About bis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole

bis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole (PubChem CID 167557760) has the molecular formula C45H73F3N14O2S and a molecular weight of 931.24 g/mol. Its IUPAC name is bis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Namebis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole
PubChem CID167557760
Molecular FormulaC45H73F3N14O2S
Molecular Weight931.24 g/mol
Exact Mass930.57
IUPAC Namebis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)c1[nH]ncc1C(F)(F)F.CC(C)c1nncn1C.CC(C)c1nncs1.Cc1cn[nH]c1C(C)C.Cc1cnnn1C(C)C.Cc1conc1C(C)C.Cc1conc1C(C)C
InChIInChI=1S/C7H9F3N2.C7H12N2.2C7H11NO.2C6H11N3.C5H8N2S/c1-4(2)6-5(3-11-12-6)7(8,9)10;1-5(2)7-6(3)4-8-9-7;2*1-5(2)7-6(3)4-9-8-7;1-5(2)6-8-7-4-9(6)3;1-5(2)9-6(3)4-7-8-9;1-4(2)5-7-6-3-8-5/h3-4H,1-2H3,(H,11,12);4-5H,1-3H3,(H,8,9);4*4-5H,1-3H3;3-4H,1-2H3
InChIKeyDFUQKDRUCMWWBM-UHFFFAOYSA-N
XLogP12.37
TPSA196.62 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.24
LogP ≤ 512.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of bis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of bis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole (CID 167557760) is bis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for bis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for bis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole is CC(C)c1[nH]ncc1C(F)(F)F.CC(C)c1nncn1C.CC(C)c1nncs1.Cc1cn[nH]c1C(C)C.Cc1cnnn1C(C)C.Cc1conc1C(C)C.Cc1conc1C(C)C.
What is the InChIKey of bis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole?
The InChIKey is DFUQKDRUCMWWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2.C7H12N2.2C7H11NO.2C6H11N3.C5H8N2S/c1-4(2)6-5(3-11-12-6)7(8,9)10;1-5(2)7-6(3)4-8-9-7;2*1-5(2)7-6(3)4-9-8-7;1-5(2)6-8-7-4-9(6)3;1-5(2)9-6(3)4-7-8-9;1-4(2)5-7-6-3-8-5/h3-4H,1-2H3,(H,11,12);4-5H,1-3H3,(H,8,9);4*4-5H,1-3H3;3-4H,1-2H3.
What are the key properties of bis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole?
bis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole has a molecular weight of 931.24 g/mol, XLogP of 12.37, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methyl-3-propan-2-yl-1,2-oxazole);4-methyl-5-propan-2-yl-1H-pyrazole;4-methyl-3-propan-2-yl-1,2,4-triazole;5-methyl-1-propan-2-yltriazole;2-propan-2-yl-1,3,4-thiadiazole;5-propan-2-yl-4-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 167557760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).