N-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine

C11H20N4 — CID 104655720

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine
SMILESC=CCCC(C)NCCCc1ncn[nH]1
InChIInChI=1S/C11H20N4/c1-3-4-6-10(2)12-8-5-7-11-13-9-14-15-11/h3,9-10,12H,1,4-8H2,2H3,(H,13,14,15)
InChIKeyOBQUWZNQQUQUHY-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.68
Rot. Bonds8

About N-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine

N-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine (PubChem CID 104655720) has the molecular formula C11H20N4 and a molecular weight of 208.31 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine
PubChem CID104655720
Molecular FormulaC11H20N4
Molecular Weight208.31 g/mol
Exact Mass208.17
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine
SMILESC=CCCC(C)NCCCc1ncn[nH]1
InChIInChI=1S/C11H20N4/c1-3-4-6-10(2)12-8-5-7-11-13-9-14-15-11/h3,9-10,12H,1,4-8H2,2H3,(H,13,14,15)
InChIKeyOBQUWZNQQUQUHY-UHFFFAOYSA-N
XLogP1.68
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine
CID 64546765
N-(3-thiophen-2-ylpropyl)hex-5-en-2-amine
CID 104583720
N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547504
2-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propane-1,2-diamine
CID 103390085
N-[1-(1,3-thiazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64990454
N-[1-(2-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64517417
N-[1-(1-methylimidazol-2-yl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548472
N-[1-(4-propan-2-yloxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548241
N-[1-(4-ethoxyphenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548047
3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine
CID 64547951
N-(1-naphthalen-2-ylethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547875
2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64547511

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine (CID 104655720) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine is C=CCCC(C)NCCCc1ncn[nH]1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine?
The InChIKey is OBQUWZNQQUQUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4/c1-3-4-6-10(2)12-8-5-7-11-13-9-14-15-11/h3,9-10,12H,1,4-8H2,2H3,(H,13,14,15).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine has a molecular weight of 208.31 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine is sourced from PubChem (CID 104655720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).