1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea

C14H18BrN7O — CID 118165178

IUPAC1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea
SMILESNc1nc(N2CCC(NC(=O)Nc3ccc(Br)cc3)CC2)n[nH]1
InChIInChI=1S/C14H18BrN7O/c15-9-1-3-10(4-2-9)17-14(23)18-11-5-7-22(8-6-11)13-19-12(16)20-21-13/h1-4,11H,5-8H2,(H2,17,18,23)(H3,16,19,20,21)
InChIKeyKFPGZNNISIWCDH-UHFFFAOYSA-N
MW380.25 g/mol
LogP1.94
Rot. Bonds3

About 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea

1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea (PubChem CID 118165178) has the molecular formula C14H18BrN7O and a molecular weight of 380.25 g/mol. Its IUPAC name is 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea.

Molecular Properties

Compound Name1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea
PubChem CID118165178
Molecular FormulaC14H18BrN7O
Molecular Weight380.25 g/mol
Exact Mass379.08
IUPAC Name1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea
SMILESNc1nc(N2CCC(NC(=O)Nc3ccc(Br)cc3)CC2)n[nH]1
InChIInChI=1S/C14H18BrN7O/c15-9-1-3-10(4-2-9)17-14(23)18-11-5-7-22(8-6-11)13-19-12(16)20-21-13/h1-4,11H,5-8H2,(H2,17,18,23)(H3,16,19,20,21)
InChIKeyKFPGZNNISIWCDH-UHFFFAOYSA-N
XLogP1.94
TPSA111.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea 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-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea?
The IUPAC name of 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea (CID 118165178) is 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea.
What is the SMILES notation for 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea?
The canonical SMILES for 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea is Nc1nc(N2CCC(NC(=O)Nc3ccc(Br)cc3)CC2)n[nH]1.
What is the InChIKey of 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea?
The InChIKey is KFPGZNNISIWCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN7O/c15-9-1-3-10(4-2-9)17-14(23)18-11-5-7-22(8-6-11)13-19-12(16)20-21-13/h1-4,11H,5-8H2,(H2,17,18,23)(H3,16,19,20,21).
What are the key properties of 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea?
1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea has a molecular weight of 380.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-3-(4-bromophenyl)urea is sourced from PubChem (CID 118165178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).