N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine

C8H16N4 — CID 62562960

IUPACN-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
SMILESCCC(C)NCCn1cncn1
InChIInChI=1S/C8H16N4/c1-3-8(2)10-4-5-12-7-9-6-11-12/h6-8,10H,3-5H2,1-2H3
InChIKeyRPDGNDSJTPKWPZ-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.67
Rot. Bonds5

About N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine

N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine (PubChem CID 62562960) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine.

Molecular Properties

Compound NameN-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
PubChem CID62562960
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC NameN-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
SMILESCCC(C)NCCn1cncn1
InChIInChI=1S/C8H16N4/c1-3-8(2)10-4-5-12-7-9-6-11-12/h6-8,10H,3-5H2,1-2H3
InChIKeyRPDGNDSJTPKWPZ-UHFFFAOYSA-N
XLogP0.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine
CID 115714019
3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 62562608
N-[4-(1,2,4-triazol-1-yl)butan-2-yl]hexan-1-amine
CID 115705346
(2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine
CID 95298841
3,3-dimethyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]butan-1-amine
CID 115712768
2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
CID 50987387
3-methyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]butan-2-amine
CID 115707201
1-methoxy-4-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pentan-3-amine
CID 115713992
N-(3-methoxypropyl)-4-(1,2,4-triazol-1-yl)butan-2-amine
CID 115705135
N-(4-methoxybutyl)-4-(1,2,4-triazol-1-yl)butan-2-amine
CID 115709725
N-[4-(1,2,4-triazol-1-yl)butan-2-yl]hexan-2-amine
CID 115726756
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 95290323

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine?
The IUPAC name of N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine (CID 62562960) is N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine.
What is the SMILES notation for N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine?
The canonical SMILES for N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine is CCC(C)NCCn1cncn1.
What is the InChIKey of N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine?
The InChIKey is RPDGNDSJTPKWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-3-8(2)10-4-5-12-7-9-6-11-12/h6-8,10H,3-5H2,1-2H3.
What are the key properties of N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine?
N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine has a molecular weight of 168.24 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine is sourced from PubChem (CID 62562960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).