1-ethyl-3-tridecan-7-yl-1,2,4-triazole

C17H33N3 — CID 126500080

IUPAC1-ethyl-3-tridecan-7-yl-1,2,4-triazole
SMILESCCCCCCC(CCCCCC)c1ncn(CC)n1
InChIInChI=1S/C17H33N3/c1-4-7-9-11-13-16(14-12-10-8-5-2)17-18-15-20(6-3)19-17/h15-16H,4-14H2,1-3H3
InChIKeyCIHDIWDTPNUJJU-UHFFFAOYSA-N
MW279.47 g/mol
LogP5.32
Rot. Bonds12

About 1-ethyl-3-tridecan-7-yl-1,2,4-triazole

1-ethyl-3-tridecan-7-yl-1,2,4-triazole (PubChem CID 126500080) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-ethyl-3-tridecan-7-yl-1,2,4-triazole.

Molecular Properties

Compound Name1-ethyl-3-tridecan-7-yl-1,2,4-triazole
PubChem CID126500080
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name1-ethyl-3-tridecan-7-yl-1,2,4-triazole
SMILESCCCCCCC(CCCCCC)c1ncn(CC)n1
InChIInChI=1S/C17H33N3/c1-4-7-9-11-13-16(14-12-10-8-5-2)17-18-15-20(6-3)19-17/h15-16H,4-14H2,1-3H3
InChIKeyCIHDIWDTPNUJJU-UHFFFAOYSA-N
XLogP5.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-decan-3-yl]pyrimidine
CID 177414924
5-methoxy-2-tridecan-7-ylpyrimidine
CID 166765750
1-(1-ethylpyrazol-4-yl)dodecan-1-ol
CID 115778864
1-(1-pentyl-1,2,4-triazol-3-yl)ethanamine
CID 105359592
2-methyl-5-tridecan-7-yl-1,2,4-triazol-3-amine
CID 170424488
4-dodecan-5-yl-1-methylimidazole
CID 138655717
2-methyl-3-tridecan-7-ylpyrazine
CID 129212900
1-(1-ethylpyrazol-4-yl)decan-1-amine
CID 115816084
1-methyl-2-nonan-3-ylimidazole
CID 138628571
2-heptacosan-9-yl-1-propan-2-ylimidazole
CID 69405884
2-tetradecan-7-yl-1,3,4-oxadiazole
CID 129156165
1-octyl-1,2,4-triazol-3-amine
CID 60911063

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-tridecan-7-yl-1,2,4-triazole?
The IUPAC name of 1-ethyl-3-tridecan-7-yl-1,2,4-triazole (CID 126500080) is 1-ethyl-3-tridecan-7-yl-1,2,4-triazole.
What is the SMILES notation for 1-ethyl-3-tridecan-7-yl-1,2,4-triazole?
The canonical SMILES for 1-ethyl-3-tridecan-7-yl-1,2,4-triazole is CCCCCCC(CCCCCC)c1ncn(CC)n1.
What is the InChIKey of 1-ethyl-3-tridecan-7-yl-1,2,4-triazole?
The InChIKey is CIHDIWDTPNUJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-4-7-9-11-13-16(14-12-10-8-5-2)17-18-15-20(6-3)19-17/h15-16H,4-14H2,1-3H3.
What are the key properties of 1-ethyl-3-tridecan-7-yl-1,2,4-triazole?
1-ethyl-3-tridecan-7-yl-1,2,4-triazole has a molecular weight of 279.47 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-tridecan-7-yl-1,2,4-triazole is sourced from PubChem (CID 126500080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).