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

C9H18N4 — CID 62562608

IUPAC3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
SMILESCC(C)C(C)NCCn1cncn1
InChIInChI=1S/C9H18N4/c1-8(2)9(3)11-4-5-13-7-10-6-12-13/h6-9,11H,4-5H2,1-3H3
InChIKeyXNTBXZYNSKNEKR-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.91
Rot. Bonds5

About 3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine

3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine (PubChem CID 62562608) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
PubChem CID62562608
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
SMILESCC(C)C(C)NCCn1cncn1
InChIInChI=1S/C9H18N4/c1-8(2)9(3)11-4-5-13-7-10-6-12-13/h6-9,11H,4-5H2,1-3H3
InChIKeyXNTBXZYNSKNEKR-UHFFFAOYSA-N
XLogP0.91
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 62562960
3-methyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]butan-2-amine
CID 115707201
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 95290323
1-methoxy-4-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]pentan-3-amine
CID 115713992
1-ethoxy-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine
CID 115714019
2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
CID 50987387
(2S)-1-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propan-2-amine
CID 95298841
(2S)-2-(methylamino)-N-[2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 165344245
3,3-dimethyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]butan-1-amine
CID 115712768
N-[2-(1,2,4-triazol-1-yl)ethyl]methanesulfonamide
CID 155316060
1-[2-(1-iodoethoxy)ethyl]-1,2,4-triazole
CID 163758057
N-[4-(1,2,4-triazol-1-yl)butan-2-yl]hexan-1-amine
CID 115705346

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine?
The IUPAC name of 3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine (CID 62562608) is 3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine.
What is the SMILES notation for 3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine?
The canonical SMILES for 3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine is CC(C)C(C)NCCn1cncn1.
What is the InChIKey of 3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine?
The InChIKey is XNTBXZYNSKNEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-8(2)9(3)11-4-5-13-7-10-6-12-13/h6-9,11H,4-5H2,1-3H3.
What are the key properties of 3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine?
3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine has a molecular weight of 182.27 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine is sourced from PubChem (CID 62562608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).