4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate

C20H37N3O2 — CID 67883523

IUPAC4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate
SMILESCCCCCCCCC(C)CC(C)(C)C(CC)OC(=O)n1cncn1
InChIInChI=1S/C20H37N3O2/c1-6-8-9-10-11-12-13-17(3)14-20(4,5)18(7-2)25-19(24)23-16-21-15-22-23/h15-18H,6-14H2,1-5H3
InChIKeyKZTUWMPYSYZMKO-UHFFFAOYSA-N
MW351.54 g/mol
LogP5.84
Rot. Bonds12

About 4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate

4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate (PubChem CID 67883523) has the molecular formula C20H37N3O2 and a molecular weight of 351.54 g/mol. Its IUPAC name is 4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Name4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate
PubChem CID67883523
Molecular FormulaC20H37N3O2
Molecular Weight351.54 g/mol
Exact Mass351.29
IUPAC Name4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate
SMILESCCCCCCCCC(C)CC(C)(C)C(CC)OC(=O)n1cncn1
InChIInChI=1S/C20H37N3O2/c1-6-8-9-10-11-12-13-17(3)14-20(4,5)18(7-2)25-19(24)23-16-21-15-22-23/h15-18H,6-14H2,1-5H3
InChIKeyKZTUWMPYSYZMKO-UHFFFAOYSA-N
XLogP5.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.54
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,4-trimethyltetradecane
CID 19913540
2,2,4-trimethylundecane
CID 57127021
(2R,4S)-2-amino-2,4-dimethyldecanoic acid
CID 151104039
2,2,5-trimethylundecan-3-one
CID 177435027
N-tert-butyl-4-methyldecanamide
CID 134368899
5-methylhexadecan-2-yl 2-methylpropanoate
CID 91350775
2,4-dimethyloctan-2-yl hexadecanoate
CID 166045710
2-hexadecyl-8-methylicosanoic acid
CID 87355804
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
2-methylhexadecan-1-ol
CID 17218
11,13-diheptyltricosan-12-one
CID 175328104
(2R)-2-methyloctadecan-1-ol
CID 122453872

Frequently Asked Questions

What is the IUPAC name of 4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate?
The IUPAC name of 4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate (CID 67883523) is 4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate.
What is the SMILES notation for 4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate?
The canonical SMILES for 4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate is CCCCCCCCC(C)CC(C)(C)C(CC)OC(=O)n1cncn1.
What is the InChIKey of 4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate?
The InChIKey is KZTUWMPYSYZMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3O2/c1-6-8-9-10-11-12-13-17(3)14-20(4,5)18(7-2)25-19(24)23-16-21-15-22-23/h15-18H,6-14H2,1-5H3.
What are the key properties of 4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate?
4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate has a molecular weight of 351.54 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 67883523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).