N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide

C17H22BrN5O — CID 119734871

IUPACN-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCC(Cc1ccc(Br)cc1)NC(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C17H22BrN5O/c1-12(10-13-2-4-14(18)5-3-13)20-17(24)16-11-23(22-21-16)15-6-8-19-9-7-15/h2-5,11-12,15,19H,6-10H2,1H3,(H,20,24)
InChIKeyJABLUBWVOJTNCW-UHFFFAOYSA-N
MW392.30 g/mol
LogP2.33
Rot. Bonds5

About N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide

N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119734871) has the molecular formula C17H22BrN5O and a molecular weight of 392.30 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119734871
Molecular FormulaC17H22BrN5O
Molecular Weight392.30 g/mol
Exact Mass391.10
IUPAC NameN-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide
SMILESCC(Cc1ccc(Br)cc1)NC(=O)c1cn(C2CCNCC2)nn1
InChIInChI=1S/C17H22BrN5O/c1-12(10-13-2-4-14(18)5-3-13)20-17(24)16-11-23(22-21-16)15-6-8-19-9-7-15/h2-5,11-12,15,19H,6-10H2,1H3,(H,20,24)
InChIKeyJABLUBWVOJTNCW-UHFFFAOYSA-N
XLogP2.33
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide (CID 119734871) is N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide is CC(Cc1ccc(Br)cc1)NC(=O)c1cn(C2CCNCC2)nn1.
What is the InChIKey of N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is JABLUBWVOJTNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5O/c1-12(10-13-2-4-14(18)5-3-13)20-17(24)16-11-23(22-21-16)15-6-8-19-9-7-15/h2-5,11-12,15,19H,6-10H2,1H3,(H,20,24).
What are the key properties of N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide?
N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 392.30 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)propan-2-yl]-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119734871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).