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

C9H18N4 — CID 64547951

IUPAC3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine
SMILESCC(C)C(C)NCCc1ncn[nH]1
InChIInChI=1S/C9H18N4/c1-7(2)8(3)10-5-4-9-11-6-12-13-9/h6-8,10H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyUMMAHIRJXWBMBP-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.98
Rot. Bonds5

About 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine

3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine (PubChem CID 64547951) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine
PubChem CID64547951
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC Name3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine
SMILESCC(C)C(C)NCCc1ncn[nH]1
InChIInChI=1S/C9H18N4/c1-7(2)8(3)10-5-4-9-11-6-12-13-9/h6-8,10H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyUMMAHIRJXWBMBP-UHFFFAOYSA-N
XLogP0.98
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]heptan-2-amine
CID 64546765
1-(furan-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548319
1-(5-bromofuran-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 104653041
3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
CID 64548527
3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64526101
(2S)-3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64523717
1-naphthalen-2-yl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548139
1-(4-nitrophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 64548130
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
CID 154878724
2-[1-[2-(1H-1,2,4-triazol-5-yl)ethylamino]ethyl]naphthalen-1-ol
CID 64547757
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 64548302

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine?
The IUPAC name of 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine (CID 64547951) is 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine.
What is the SMILES notation for 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine?
The canonical SMILES for 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine is CC(C)C(C)NCCc1ncn[nH]1.
What is the InChIKey of 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine?
The InChIKey is UMMAHIRJXWBMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-7(2)8(3)10-5-4-9-11-6-12-13-9/h6-8,10H,4-5H2,1-3H3,(H,11,12,13).
What are the key properties of 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine?
3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine has a molecular weight of 182.27 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine is sourced from PubChem (CID 64547951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).