4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid

C25H22N4O3 — CID 155516014

IUPAC4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22N4O3/c1-17(19-12-14-21(15-13-19)25(31)32)26-24(30)23-22(20-10-6-3-7-11-20)27-28-29(23)16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3,(H,26,30)(H,31,32)/t17-/m0/s1
InChIKeyANEVKALVINGSCS-KRWDZBQOSA-N
MW426.48 g/mol
LogP4.18
Rot. Bonds7

About 4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid

4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid (PubChem CID 155516014) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid
PubChem CID155516014
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccccc1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22N4O3/c1-17(19-12-14-21(15-13-19)25(31)32)26-24(30)23-22(20-10-6-3-7-11-20)27-28-29(23)16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3,(H,26,30)(H,31,32)/t17-/m0/s1
InChIKeyANEVKALVINGSCS-KRWDZBQOSA-N
XLogP4.18
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid (CID 155516014) is 4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(-c2ccccc2)nnn1Cc1ccccc1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid?
The InChIKey is ANEVKALVINGSCS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-17(19-12-14-21(15-13-19)25(31)32)26-24(30)23-22(20-10-6-3-7-11-20)27-28-29(23)16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3,(H,26,30)(H,31,32)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid?
4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid has a molecular weight of 426.48 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 155516014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).