N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine

C11H22N4 — CID 64546765

IUPACN-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCc1ncn[nH]1
InChIInChI=1S/C11H22N4/c1-3-4-5-6-10(2)12-8-7-11-13-9-14-15-11/h9-10,12H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyHSKGSGJFMRCWSD-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.91
Rot. Bonds8

About N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine (PubChem CID 64546765) has the molecular formula C11H22N4 and a molecular weight of 210.32 g/mol. Its IUPAC name is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine.

Molecular Properties

Compound NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine
PubChem CID64546765
Molecular FormulaC11H22N4
Molecular Weight210.32 g/mol
Exact Mass210.18
IUPAC NameN-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCc1ncn[nH]1
InChIInChI=1S/C11H22N4/c1-3-4-5-6-10(2)12-8-7-11-13-9-14-15-11/h9-10,12H,3-8H2,1-2H3,(H,13,14,15)
InChIKeyHSKGSGJFMRCWSD-UHFFFAOYSA-N
XLogP1.91
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.91
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

2-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propane-1,2-diamine
CID 103390085
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]hexan-1-amine
CID 64547937
3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine
CID 64547951
5-heptadecyl-1H-1,2,4-triazole
CID 558137
N-[3-(1H-1,2,4-triazol-5-yl)propyl]hex-5-en-2-amine
CID 104655720
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
CID 154878724
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]dodecanamide
CID 65426736
5-[5-ethyl-10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210026
1-(1H-1,2,4-triazol-5-yl)heptadec-3-en-5-amine
CID 129069584
N-[2-(1H-imidazol-5-yl)ethyl]octan-2-amine
CID 65232388
1-(furan-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548319
N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine
CID 60978735

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine?
The IUPAC name of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine (CID 64546765) is N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine.
What is the SMILES notation for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine?
The canonical SMILES for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine is CCCCCC(C)NCCc1ncn[nH]1.
What is the InChIKey of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine?
The InChIKey is HSKGSGJFMRCWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4/c1-3-4-5-6-10(2)12-8-7-11-13-9-14-15-11/h9-10,12H,3-8H2,1-2H3,(H,13,14,15).
What are the key properties of N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine?
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine has a molecular weight of 210.32 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-1,2,4-triazol-5-yl)ethyl]heptan-2-amine is sourced from PubChem (CID 64546765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).