dodecan-1-amine;1H-1,2,4-triazole;hydrobromide

C14H31BrN4 — CID 174979497

IUPACdodecan-1-amine;1H-1,2,4-triazole;hydrobromide
SMILESBr.CCCCCCCCCCCCN.c1nc[nH]n1
InChIInChI=1S/C12H27N.C2H3N3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-2-5-4-1;/h2-13H2,1H3;1-2H,(H,3,4,5);1H
InChIKeyZHFLJCLHNPXILF-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.25
Rot. Bonds10

About dodecan-1-amine;1H-1,2,4-triazole;hydrobromide

dodecan-1-amine;1H-1,2,4-triazole;hydrobromide (PubChem CID 174979497) has the molecular formula C14H31BrN4 and a molecular weight of 335.33 g/mol. Its IUPAC name is dodecan-1-amine;1H-1,2,4-triazole;hydrobromide.

Molecular Properties

Compound Namedodecan-1-amine;1H-1,2,4-triazole;hydrobromide
PubChem CID174979497
Molecular FormulaC14H31BrN4
Molecular Weight335.33 g/mol
Exact Mass334.17
IUPAC Namedodecan-1-amine;1H-1,2,4-triazole;hydrobromide
SMILESBr.CCCCCCCCCCCCN.c1nc[nH]n1
InChIInChI=1S/C12H27N.C2H3N3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-2-5-4-1;/h2-13H2,1H3;1-2H,(H,3,4,5);1H
InChIKeyZHFLJCLHNPXILF-UHFFFAOYSA-N
XLogP4.25
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.25
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

s-Triazole, 3-(heptylideneamino)-
CID 9578532
4-Amino-5-tetradecylamino-4H-1,2,4-triazol-1-ium chloride
CID 139049319
N-pentyl-1,2,4-triazol-4-amine
CID 15397098
butan-1-amine;1H-1,2,4-triazole
CID 22361871
methyl(trioctyl)azanium;1H-1,2,4-triazole
CID 23469730
N-pentyl-1,2,4-triazol-1-amine
CID 68541110
N-heptan-2-yl-1H-1,2,4-triazol-5-amine
CID 130433560
cyclohexanamine;1H-1,2,4-triazole
CID 144437645
N-hexyl-1H-1,2,4-triazol-5-amine
CID 152634287
N-heptan-4-yl-1,2,4-triazol-4-amine
CID 178968728
N-hexan-3-yl-1,2,4-triazol-4-amine
CID 178968730
N-hexan-2-yl-1,2,4-triazol-4-amine
CID 178968733

Frequently Asked Questions

What is the IUPAC name of dodecan-1-amine;1H-1,2,4-triazole;hydrobromide?
The IUPAC name of dodecan-1-amine;1H-1,2,4-triazole;hydrobromide (CID 174979497) is dodecan-1-amine;1H-1,2,4-triazole;hydrobromide.
What is the SMILES notation for dodecan-1-amine;1H-1,2,4-triazole;hydrobromide?
The canonical SMILES for dodecan-1-amine;1H-1,2,4-triazole;hydrobromide is Br.CCCCCCCCCCCCN.c1nc[nH]n1.
What is the InChIKey of dodecan-1-amine;1H-1,2,4-triazole;hydrobromide?
The InChIKey is ZHFLJCLHNPXILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C2H3N3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-2-5-4-1;/h2-13H2,1H3;1-2H,(H,3,4,5);1H.
What are the key properties of dodecan-1-amine;1H-1,2,4-triazole;hydrobromide?
dodecan-1-amine;1H-1,2,4-triazole;hydrobromide has a molecular weight of 335.33 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-amine;1H-1,2,4-triazole;hydrobromide is sourced from PubChem (CID 174979497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).