N-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide

C15H14N4O — CID 59846794

IUPACN-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide
SMILESC[C@@H](NC(=O)n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C15H14N4O/c1-11(12-7-3-2-4-8-12)16-15(20)19-14-10-6-5-9-13(14)17-18-19/h2-11H,1H3,(H,16,20)/t11-/m1/s1
InChIKeyKJDSHKRKISATAZ-LLVKDONJSA-N
MW266.30 g/mol
LogP2.75
Rot. Bonds2

About N-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide

N-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide (PubChem CID 59846794) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide
PubChem CID59846794
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC NameN-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide
SMILESC[C@@H](NC(=O)n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C15H14N4O/c1-11(12-7-3-2-4-8-12)16-15(20)19-14-10-6-5-9-13(14)17-18-19/h2-11H,1H3,(H,16,20)/t11-/m1/s1
InChIKeyKJDSHKRKISATAZ-LLVKDONJSA-N
XLogP2.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide?
The IUPAC name of N-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide (CID 59846794) is N-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide?
The canonical SMILES for N-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide is C[C@@H](NC(=O)n1nnc2ccccc21)c1ccccc1.
What is the InChIKey of N-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide?
The InChIKey is KJDSHKRKISATAZ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H14N4O/c1-11(12-7-3-2-4-8-12)16-15(20)19-14-10-6-5-9-13(14)17-18-19/h2-11H,1H3,(H,16,20)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide?
N-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylethyl]benzotriazole-1-carboxamide is sourced from PubChem (CID 59846794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).