1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine

C16H21N5 — CID 102798713

IUPAC1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
SMILESCC1C(N)CCCN1c1n[nH]c(C2Cc3ccccc32)n1
InChIInChI=1S/C16H21N5/c1-10-14(17)7-4-8-21(10)16-18-15(19-20-16)13-9-11-5-2-3-6-12(11)13/h2-3,5-6,10,13-14H,4,7-9,17H2,1H3,(H,18,19,20)
InChIKeyDJHDCMWMGJWHMF-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.81
Rot. Bonds2

About 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine

1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine (PubChem CID 102798713) has the molecular formula C16H21N5 and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
PubChem CID102798713
Molecular FormulaC16H21N5
Molecular Weight283.38 g/mol
Exact Mass283.18
IUPAC Name1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine
SMILESCC1C(N)CCCN1c1n[nH]c(C2Cc3ccccc32)n1
InChIInChI=1S/C16H21N5/c1-10-14(17)7-4-8-21(10)16-18-15(19-20-16)13-9-11-5-2-3-6-12(11)13/h2-3,5-6,10,13-14H,4,7-9,17H2,1H3,(H,18,19,20)
InChIKeyDJHDCMWMGJWHMF-UHFFFAOYSA-N
XLogP1.81
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
The IUPAC name of 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine (CID 102798713) is 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine.
What is the SMILES notation for 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
The canonical SMILES for 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine is CC1C(N)CCCN1c1n[nH]c(C2Cc3ccccc32)n1.
What is the InChIKey of 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
The InChIKey is DJHDCMWMGJWHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5/c1-10-14(17)7-4-8-21(10)16-18-15(19-20-16)13-9-11-5-2-3-6-12(11)13/h2-3,5-6,10,13-14H,4,7-9,17H2,1H3,(H,18,19,20).
What are the key properties of 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine?
1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine has a molecular weight of 283.38 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-1,2,4-triazol-3-yl]-2-methylpiperidin-3-amine is sourced from PubChem (CID 102798713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).