cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine — IUPAC name, SMILES, InChIKey & properties

Name: cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine

cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine (PubChem CID 159143693) has the molecular formula C99H186N24O5 and a molecular weight of 1792.74 g/mol. Its IUPAC name is cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine.

Molecular Properties

Compound Name	cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine
PubChem CID	159143693
Molecular Formula	C99H186N24O5
Molecular Weight	1792.74 g/mol
Exact Mass	1791.50
IUPAC Name	cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine
SMILES	C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1ccccc1.CC(C)c1ccncc1.CC(C)c1ccnnc1.CC(C)c1ccon1.CC(C)c1cnccn1.CC(C)c1cnncn1.CC(C)c1cnnnc1.CC(C)c1cnoc1.CC(C)c1conn1.CC(C)c1ncnnn1.CC(C)c1ncon1.CC(C)c1nnon1
InChI	InChI=1S/C9H12.C8H11N.2C7H10N2.2C6H9N3.2C6H9NO.C5H8N4.2C5H8N2O.C4H7N3O.12C2H6.CH4/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-9-5-7;1-5(2)6-3-8-9-4-7-6;1-5(2)6-3-7-9-8-4-6;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-8-7-6;1-4(2)5-6-3-7-9-8-5;1-4(2)5-6-3-8-7-5;1-4(2)5-3-8-7-6-5;1-3(2)4-5-7-8-6-4;121-2;/h3-8H,1-2H3;3-7H,1-2H3;23-6H,1-2H3;23-5H,1-2H3;23-5H,1-2H3;3-4H,1-2H3;23-4H,1-2H3;3H,1-2H3;121-2H3;1H4
InChIKey	KIKKSYCHJYJWNW-UHFFFAOYSA-N
XLogP	30.12
TPSA	375.06 Å²
H-Bond Donors
H-Bond Acceptors	29
Rotatable Bonds	12
Heavy Atoms	128
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.74
LogP ≤ 5	30.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Analyze cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine?

The IUPAC name of cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine (CID 159143693) is cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine.

What is the SMILES notation for cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine?

The canonical SMILES for cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)c1ccccc1.CC(C)c1ccncc1.CC(C)c1ccnnc1.CC(C)c1ccon1.CC(C)c1cnccn1.CC(C)c1cnncn1.CC(C)c1cnnnc1.CC(C)c1cnoc1.CC(C)c1conn1.CC(C)c1ncnnn1.CC(C)c1ncon1.CC(C)c1nnon1.

What is the InChIKey of cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine?

The InChIKey is KIKKSYCHJYJWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C8H11N.2C7H10N2.2C6H9N3.2C6H9NO.C5H8N4.2C5H8N2O.C4H7N3O.12C2H6.CH4/c1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-9-5-7;1-5(2)6-3-8-9-4-7-6;1-5(2)6-3-7-9-8-4-6;1-5(2)6-3-7-8-4-6;1-5(2)6-3-4-8-7-6;1-4(2)5-6-3-7-9-8-5;1-4(2)5-6-3-8-7-5;1-4(2)5-3-8-7-6-5;1-3(2)4-5-7-8-6-4;12*1-2;/h3-8H,1-2H3;3-7H,1-2H3;2*3-6H,1-2H3;2*3-5H,1-2H3;2*3-5H,1-2H3;3-4H,1-2H3;2*3-4H,1-2H3;3H,1-2H3;12*1-2H3;1H4.

What are the key properties of cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine?

Where does this data come from?

All data for cumene;ethane;methane;3-propan-2-yl-1,2,4-oxadiazole;4-propan-2-yloxadiazole;4-propan-2-yl-1,2,3,5-oxatriazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyridazine;4-propan-2-ylpyridine;4-propan-2-yl-1,2,3,5-tetrazine;5-propan-2-yltriazine;5-propan-2-yl-1,2,4-triazine is sourced from PubChem (CID 159143693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).