16-methylheptadecyl 1,2,4-triazole-1-carboxylate

C21H39N3O2 — CID 19788764

IUPAC16-methylheptadecyl 1,2,4-triazole-1-carboxylate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)n1cncn1
InChIInChI=1S/C21H39N3O2/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26-21(25)24-19-22-18-23-24/h18-20H,3-17H2,1-2H3
InChIKeyFENMPUZPTSWKJU-UHFFFAOYSA-N
MW365.56 g/mol
LogP6.38
Rot. Bonds16

About 16-methylheptadecyl 1,2,4-triazole-1-carboxylate

16-methylheptadecyl 1,2,4-triazole-1-carboxylate (PubChem CID 19788764) has the molecular formula C21H39N3O2 and a molecular weight of 365.56 g/mol. Its IUPAC name is 16-methylheptadecyl 1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Name16-methylheptadecyl 1,2,4-triazole-1-carboxylate
PubChem CID19788764
Molecular FormulaC21H39N3O2
Molecular Weight365.56 g/mol
Exact Mass365.30
IUPAC Name16-methylheptadecyl 1,2,4-triazole-1-carboxylate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)n1cncn1
InChIInChI=1S/C21H39N3O2/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26-21(25)24-19-22-18-23-24/h18-20H,3-17H2,1-2H3
InChIKeyFENMPUZPTSWKJU-UHFFFAOYSA-N
XLogP6.38
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 56.38
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

bis(8-methylnonyl) 2-bromo-2-(1,2,4-triazol-1-yl)propanedioate
CID 19788770
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
16-methylheptadecyl carbamate
CID 175072884
14-methylpentadecyl carbamate
CID 175375850
6-methylheptyl acetate
CID 175958030
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
bis(6-methylheptyl) propanedioate
CID 141192474
16-methylheptadecyl (2S)-2-aminopropanoate
CID 138561160
9-methyldecyl 13-methyltetradecanoate
CID 139914399
bis(11-methyldodecyl) (E)-but-2-enedioate
CID 6366102
bis(10-methylundecyl) octanedioate
CID 121388088

Frequently Asked Questions

What is the IUPAC name of 16-methylheptadecyl 1,2,4-triazole-1-carboxylate?
The IUPAC name of 16-methylheptadecyl 1,2,4-triazole-1-carboxylate (CID 19788764) is 16-methylheptadecyl 1,2,4-triazole-1-carboxylate.
What is the SMILES notation for 16-methylheptadecyl 1,2,4-triazole-1-carboxylate?
The canonical SMILES for 16-methylheptadecyl 1,2,4-triazole-1-carboxylate is CC(C)CCCCCCCCCCCCCCCOC(=O)n1cncn1.
What is the InChIKey of 16-methylheptadecyl 1,2,4-triazole-1-carboxylate?
The InChIKey is FENMPUZPTSWKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O2/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-26-21(25)24-19-22-18-23-24/h18-20H,3-17H2,1-2H3.
What are the key properties of 16-methylheptadecyl 1,2,4-triazole-1-carboxylate?
16-methylheptadecyl 1,2,4-triazole-1-carboxylate has a molecular weight of 365.56 g/mol, XLogP of 6.38, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methylheptadecyl 1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 19788764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).