1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine

C8H16N4 — CID 82413116

IUPAC1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCCC(N)Cc1nnc(C)n1C
InChIInChI=1S/C8H16N4/c1-4-7(9)5-8-11-10-6(2)12(8)3/h7H,4-5,9H2,1-3H3
InChIKeyUBLCNLBFFXVHRF-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.40
Rot. Bonds3

About 1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine

1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine (PubChem CID 82413116) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine
PubChem CID82413116
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine
SMILESCCC(N)Cc1nnc(C)n1C
InChIInChI=1S/C8H16N4/c1-4-7(9)5-8-11-10-6(2)12(8)3/h7H,4-5,9H2,1-3H3
InChIKeyUBLCNLBFFXVHRF-UHFFFAOYSA-N
XLogP0.40
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine
CID 63050993
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-ethylbutan-1-amine
CID 115756634
(1S)-1-[4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-1-amine
CID 63367781
5-(2-aminopentyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112597131
1-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 62730421
3,4-dimethyl-5-pentyl-1,2,4-triazole
CID 91086402
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylpropan-2-amine
CID 156857462
3-(methoxymethyl)-4,5-dimethyl-1,2,4-triazole
CID 58259870
3-[1-(4,5-dimethyl-1,2,4-triazol-3-yl)propan-2-yl]piperidine
CID 114286480
2-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]butan-1-amine
CID 81071076
1-[5-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-dimethylpyrazol-4-yl]butan-2-amine
CID 63816431
1-amino-3-(4,5-dimethyl-1,2,4-triazol-3-yl)-2-methylpropan-2-ol
CID 66001057

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine?
The IUPAC name of 1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine (CID 82413116) is 1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine.
What is the SMILES notation for 1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine?
The canonical SMILES for 1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine is CCC(N)Cc1nnc(C)n1C.
What is the InChIKey of 1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine?
The InChIKey is UBLCNLBFFXVHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-4-7(9)5-8-11-10-6(2)12(8)3/h7H,4-5,9H2,1-3H3.
What are the key properties of 1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine?
1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine has a molecular weight of 168.24 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,2,4-triazol-3-yl)butan-2-amine is sourced from PubChem (CID 82413116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).