5-octadecan-2-yl-1H-1,2,4-triazole

C20H39N3 — CID 157179819

IUPAC5-octadecan-2-yl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCCCCCCC(C)c1ncn[nH]1
InChIInChI=1S/C20H39N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)20-21-18-22-23-20/h18-19H,3-17H2,1-2H3,(H,21,22,23)
InChIKeyNONFWTAOQVEGES-UHFFFAOYSA-N
MW321.55 g/mol
LogP6.78
Rot. Bonds16

About 5-octadecan-2-yl-1H-1,2,4-triazole

5-octadecan-2-yl-1H-1,2,4-triazole (PubChem CID 157179819) has the molecular formula C20H39N3 and a molecular weight of 321.55 g/mol. Its IUPAC name is 5-octadecan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-octadecan-2-yl-1H-1,2,4-triazole
PubChem CID157179819
Molecular FormulaC20H39N3
Molecular Weight321.55 g/mol
Exact Mass321.31
IUPAC Name5-octadecan-2-yl-1H-1,2,4-triazole
SMILESCCCCCCCCCCCCCCCCC(C)c1ncn[nH]1
InChIInChI=1S/C20H39N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)20-21-18-22-23-20/h18-19H,3-17H2,1-2H3,(H,21,22,23)
InChIKeyNONFWTAOQVEGES-UHFFFAOYSA-N
XLogP6.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hexan-2-yl-1H-1,2,4-triazole
CID 122599049
1-(1H-1,2,4-triazol-5-yl)hexan-1-ol
CID 65362645
N-ethyl-1-(1H-1,2,4-triazol-5-yl)decan-1-amine
CID 65360398
5-(3-ethylheptan-2-yl)-1H-1,2,4-triazole
CID 160535592
5-heptoxy-1H-1,2,4-triazole
CID 67915767
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]nonanamide
CID 103722955
5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
5-heptadecyl-1H-1,2,4-triazole
CID 558137
2-(1H-1,2,4-triazol-5-yl)hexanoic acid
CID 142767992
3-hexadecan-2-yl-4H-1,2,4-oxadiazol-5-one
CID 138558356
methane;5-propan-2-yl-1H-1,2,4-triazole
CID 158048677
1-(1H-1,2,4-triazol-5-yl)pentylurea
CID 175608881

Frequently Asked Questions

What is the IUPAC name of 5-octadecan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-octadecan-2-yl-1H-1,2,4-triazole (CID 157179819) is 5-octadecan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-octadecan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-octadecan-2-yl-1H-1,2,4-triazole is CCCCCCCCCCCCCCCCC(C)c1ncn[nH]1.
What is the InChIKey of 5-octadecan-2-yl-1H-1,2,4-triazole?
The InChIKey is NONFWTAOQVEGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)20-21-18-22-23-20/h18-19H,3-17H2,1-2H3,(H,21,22,23).
What are the key properties of 5-octadecan-2-yl-1H-1,2,4-triazole?
5-octadecan-2-yl-1H-1,2,4-triazole has a molecular weight of 321.55 g/mol, XLogP of 6.78, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octadecan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 157179819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).