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

C13H18N4 — CID 84793832

IUPAC3-(2-benzyl-1,2,4-triazol-3-yl)butan-1-amine
SMILESCC(CCN)c1ncnn1Cc1ccccc1
InChIInChI=1S/C13H18N4/c1-11(7-8-14)13-15-10-16-17(13)9-12-5-3-2-4-6-12/h2-6,10-11H,7-9,14H2,1H3
InChIKeyCTKRXKVORYGCOD-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.78
Rot. Bonds5

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

3-(2-benzyl-1,2,4-triazol-3-yl)butan-1-amine (PubChem CID 84793832) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(2-benzyl-1,2,4-triazol-3-yl)butan-1-amine.

Molecular Properties

Compound Name3-(2-benzyl-1,2,4-triazol-3-yl)butan-1-amine
PubChem CID84793832
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name3-(2-benzyl-1,2,4-triazol-3-yl)butan-1-amine
SMILESCC(CCN)c1ncnn1Cc1ccccc1
InChIInChI=1S/C13H18N4/c1-11(7-8-14)13-15-10-16-17(13)9-12-5-3-2-4-6-12/h2-6,10-11H,7-9,14H2,1H3
InChIKeyCTKRXKVORYGCOD-UHFFFAOYSA-N
XLogP1.78
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-1,2,4-triazol-3-yl)butan-1-amine?
The IUPAC name of 3-(2-benzyl-1,2,4-triazol-3-yl)butan-1-amine (CID 84793832) is 3-(2-benzyl-1,2,4-triazol-3-yl)butan-1-amine.
What is the SMILES notation for 3-(2-benzyl-1,2,4-triazol-3-yl)butan-1-amine?
The canonical SMILES for 3-(2-benzyl-1,2,4-triazol-3-yl)butan-1-amine is CC(CCN)c1ncnn1Cc1ccccc1.
What is the InChIKey of 3-(2-benzyl-1,2,4-triazol-3-yl)butan-1-amine?
The InChIKey is CTKRXKVORYGCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-11(7-8-14)13-15-10-16-17(13)9-12-5-3-2-4-6-12/h2-6,10-11H,7-9,14H2,1H3.
What are the key properties of 3-(2-benzyl-1,2,4-triazol-3-yl)butan-1-amine?
3-(2-benzyl-1,2,4-triazol-3-yl)butan-1-amine has a molecular weight of 230.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-1,2,4-triazol-3-yl)butan-1-amine is sourced from PubChem (CID 84793832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).