1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline

C81H110N10O — CID 159528321

IUPAC1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2o1.Cc1ccc2ccccc2c1.Cc1ccc2ncccc2c1.Cc1cccc2ccccc12.Cc1ccnnc1.Cc1cnccn1.Cc1cncnc1.Cc1nc(C)n(Cc2ccccc2)n1
InChIInChI=1S/C11H13N3.2C11H10.C10H9N.C9H8O.3C5H6N2.7C2H6/c1-9-12-10(2)14(13-9)8-11-6-4-3-5-7-11;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-4-5-10-9(7-8)3-2-6-11-10;1-7-6-8-4-2-3-5-9(8)10-7;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-7-4-5;7*1-2/h3-7H,8H2,1-2H3;2*2-8H,1H3;2-7H,1H3;2-6H,1H3;3*2-4H,1H3;7*1-2H3
InChIKeyMCQWTQLNZYXFPN-UHFFFAOYSA-N
MW1239.84 g/mol
LogP23.06
Rot. Bonds2

About 1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline

1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline (PubChem CID 159528321) has the molecular formula C81H110N10O and a molecular weight of 1239.84 g/mol. Its IUPAC name is 1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline.

Molecular Properties

Compound Name1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline
PubChem CID159528321
Molecular FormulaC81H110N10O
Molecular Weight1239.84 g/mol
Exact Mass1238.89
IUPAC Name1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2o1.Cc1ccc2ccccc2c1.Cc1ccc2ncccc2c1.Cc1cccc2ccccc12.Cc1ccnnc1.Cc1cnccn1.Cc1cncnc1.Cc1nc(C)n(Cc2ccccc2)n1
InChIInChI=1S/C11H13N3.2C11H10.C10H9N.C9H8O.3C5H6N2.7C2H6/c1-9-12-10(2)14(13-9)8-11-6-4-3-5-7-11;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-4-5-10-9(7-8)3-2-6-11-10;1-7-6-8-4-2-3-5-9(8)10-7;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-7-4-5;7*1-2/h3-7H,8H2,1-2H3;2*2-8H,1H3;2-7H,1H3;2-6H,1H3;3*2-4H,1H3;7*1-2H3
InChIKeyMCQWTQLNZYXFPN-UHFFFAOYSA-N
XLogP23.06
TPSA134.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.84
LogP ≤ 523.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline?
The IUPAC name of 1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline (CID 159528321) is 1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline.
What is the SMILES notation for 1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline?
The canonical SMILES for 1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline is CC.CC.CC.CC.CC.CC.CC.Cc1cc2ccccc2o1.Cc1ccc2ccccc2c1.Cc1ccc2ncccc2c1.Cc1cccc2ccccc12.Cc1ccnnc1.Cc1cnccn1.Cc1cncnc1.Cc1nc(C)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline?
The InChIKey is MCQWTQLNZYXFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3.2C11H10.C10H9N.C9H8O.3C5H6N2.7C2H6/c1-9-12-10(2)14(13-9)8-11-6-4-3-5-7-11;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-4-5-10-9(7-8)3-2-6-11-10;1-7-6-8-4-2-3-5-9(8)10-7;1-5-2-6-4-7-3-5;1-5-4-6-2-3-7-5;1-5-2-3-6-7-4-5;7*1-2/h3-7H,8H2,1-2H3;2*2-8H,1H3;2-7H,1H3;2-6H,1H3;3*2-4H,1H3;7*1-2H3.
What are the key properties of 1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline?
1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline has a molecular weight of 1239.84 g/mol, XLogP of 23.06, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,5-dimethyl-1,2,4-triazole;ethane;2-methyl-1-benzofuran;1-methylnaphthalene;2-methylnaphthalene;2-methylpyrazine;4-methylpyridazine;5-methylpyrimidine;6-methylquinoline is sourced from PubChem (CID 159528321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).