1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine

C12H15N5 — CID 80559779

IUPAC1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine
SMILESNC1CC(Nc2cccc(-n3cnnc3)c2)C1
InChIInChI=1S/C12H15N5/c13-9-4-11(5-9)16-10-2-1-3-12(6-10)17-7-14-15-8-17/h1-3,6-9,11,16H,4-5,13H2
InChIKeyUBYOYYGEFHKNCA-UHFFFAOYSA-N
MW229.29 g/mol
LogP1.17
Rot. Bonds3

About 1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine

1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine (PubChem CID 80559779) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is 1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine
PubChem CID80559779
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine
SMILESNC1CC(Nc2cccc(-n3cnnc3)c2)C1
InChIInChI=1S/C12H15N5/c13-9-4-11(5-9)16-10-2-1-3-12(6-10)17-7-14-15-8-17/h1-3,6-9,11,16H,4-5,13H2
InChIKeyUBYOYYGEFHKNCA-UHFFFAOYSA-N
XLogP1.17
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine?
The IUPAC name of 1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine (CID 80559779) is 1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine is NC1CC(Nc2cccc(-n3cnnc3)c2)C1.
What is the InChIKey of 1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine?
The InChIKey is UBYOYYGEFHKNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c13-9-4-11(5-9)16-10-2-1-3-12(6-10)17-7-14-15-8-17/h1-3,6-9,11,16H,4-5,13H2.
What are the key properties of 1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine?
1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine has a molecular weight of 229.29 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(1,2,4-triazol-4-yl)phenyl]cyclobutane-1,3-diamine is sourced from PubChem (CID 80559779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).