5-hexadecyl-1H-1,2,4-triazol-3-amine

C18H36N4 — CID 70261193

IUPAC5-hexadecyl-1H-1,2,4-triazol-3-amine
SMILESCCCCCCCCCCCCCCCCc1nc(N)n[nH]1
InChIInChI=1S/C18H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(19)22-21-17/h2-16H2,1H3,(H3,19,20,21,22)
InChIKeyMFIGCOINAPYEET-UHFFFAOYSA-N
MW308.51 g/mol
LogP5.41
Rot. Bonds15

About 5-hexadecyl-1H-1,2,4-triazol-3-amine

5-hexadecyl-1H-1,2,4-triazol-3-amine (PubChem CID 70261193) has the molecular formula C18H36N4 and a molecular weight of 308.51 g/mol. Its IUPAC name is 5-hexadecyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-hexadecyl-1H-1,2,4-triazol-3-amine
PubChem CID70261193
Molecular FormulaC18H36N4
Molecular Weight308.51 g/mol
Exact Mass308.29
IUPAC Name5-hexadecyl-1H-1,2,4-triazol-3-amine
SMILESCCCCCCCCCCCCCCCCc1nc(N)n[nH]1
InChIInChI=1S/C18H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(19)22-21-17/h2-16H2,1H3,(H3,19,20,21,22)
InChIKeyMFIGCOINAPYEET-UHFFFAOYSA-N
XLogP5.41
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-pentadecyl-1H-1,2,4-triazol-3-amine
CID 6421777
5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine
CID 14767757
5-[11-(3-amino-1H-1,2,4-triazol-5-yl)undecyl]-1H-1,2,4-triazol-3-amine
CID 169209981
5-[3-(methylamino)propyl]-1H-1,2,4-triazol-3-amine
CID 61320355
5-(3-amino-1H-1,2,4-triazol-5-yl)pentanoic acid
CID 61347310
3-ethyl-5-[12-(3-ethyl-1H-1,2,4-triazol-5-yl)dodecyl]-1H-1,2,4-triazole
CID 169209972
2-(3-amino-1H-1,2,4-triazol-5-yl)ethylazanium
CID 3364740
5-hexyl-1H-1,2,4-triazole-3-sulfonyl chloride
CID 114754388
5-[8-(3-amino-1H-1,2,4-triazol-5-yl)-11-triethoxysilylundecyl]-1H-1,2,4-triazol-3-amine
CID 169209960
3-cyclohexyl-5-nonyl-1H-1,2,4-triazole
CID 65427882
3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole
CID 142057856
6-octadecyl-1,3,5-triazine-2,4-diamine
CID 154108733

Frequently Asked Questions

What is the IUPAC name of 5-hexadecyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-hexadecyl-1H-1,2,4-triazol-3-amine (CID 70261193) is 5-hexadecyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-hexadecyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-hexadecyl-1H-1,2,4-triazol-3-amine is CCCCCCCCCCCCCCCCc1nc(N)n[nH]1.
What is the InChIKey of 5-hexadecyl-1H-1,2,4-triazol-3-amine?
The InChIKey is MFIGCOINAPYEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(19)22-21-17/h2-16H2,1H3,(H3,19,20,21,22).
What are the key properties of 5-hexadecyl-1H-1,2,4-triazol-3-amine?
5-hexadecyl-1H-1,2,4-triazol-3-amine has a molecular weight of 308.51 g/mol, XLogP of 5.41, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexadecyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 70261193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).