1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate

C24H29N5O6 — CID 20751841

IUPAC1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate
SMILESCOC(=O)C(C#N)C(C(=O)OC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C24H29N5O6/c1-12-8-14(3)20(15(4)9-12)35-24(31)19(17(11-25)23(30)34-5)22-26-21(27-28-22)16-7-6-13(2)18(10-16)29(32)33/h6-7,10,12,14-15,17,19-20H,8-9H2,1-5H3,(H,26,27,28)
InChIKeyLALUUPCGWZFUKZ-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.70
Rot. Bonds7

About 1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate

1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate (PubChem CID 20751841) has the molecular formula C24H29N5O6 and a molecular weight of 483.53 g/mol. Its IUPAC name is 1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate
PubChem CID20751841
Molecular FormulaC24H29N5O6
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC Name1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate
SMILESCOC(=O)C(C#N)C(C(=O)OC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C24H29N5O6/c1-12-8-14(3)20(15(4)9-12)35-24(31)19(17(11-25)23(30)34-5)22-26-21(27-28-22)16-7-6-13(2)18(10-16)29(32)33/h6-7,10,12,14-15,17,19-20H,8-9H2,1-5H3,(H,26,27,28)
InChIKeyLALUUPCGWZFUKZ-UHFFFAOYSA-N
XLogP3.70
TPSA161.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

potassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate
CID 18739569
(2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 18739482
3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide
CID 113366463
1-O-methyl 4-O-[4-methyl-2,6-bis(1-methylcyclohexyl)cyclohexyl] 2-isocyano-3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]butanedioate
CID 20751847
3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile
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4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902677
4-[5-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
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CID 143824946
(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
CID 97287274
(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate?
The IUPAC name of 1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate (CID 20751841) is 1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate?
The canonical SMILES for 1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate is COC(=O)C(C#N)C(C(=O)OC1C(C)CC(C)CC1C)c1nc(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate?
The InChIKey is LALUUPCGWZFUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O6/c1-12-8-14(3)20(15(4)9-12)35-24(31)19(17(11-25)23(30)34-5)22-26-21(27-28-22)16-7-6-13(2)18(10-16)29(32)33/h6-7,10,12,14-15,17,19-20H,8-9H2,1-5H3,(H,26,27,28).
What are the key properties of 1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate?
1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate has a molecular weight of 483.53 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate is sourced from PubChem (CID 20751841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).