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

C26H24N4O4 — CID 155524501

IUPAC4-[(1S)-1-[[3-[(3-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCOc1cccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C26H24N4O4/c1-17(19-11-13-21(14-12-19)26(32)33)27-25(31)24-23(20-8-4-3-5-9-20)28-29-30(24)16-18-7-6-10-22(15-18)34-2/h3-15,17H,16H2,1-2H3,(H,27,31)(H,32,33)/t17-/m0/s1
InChIKeyLQJGONYAKPEXCP-KRWDZBQOSA-N
MW456.50 g/mol
LogP4.19
Rot. Bonds8

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

4-[(1S)-1-[[3-[(3-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155524501) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-[(3-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[3-[(3-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID155524501
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name4-[(1S)-1-[[3-[(3-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCOc1cccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C26H24N4O4/c1-17(19-11-13-21(14-12-19)26(32)33)27-25(31)24-23(20-8-4-3-5-9-20)28-29-30(24)16-18-7-6-10-22(15-18)34-2/h3-15,17H,16H2,1-2H3,(H,27,31)(H,32,33)/t17-/m0/s1
InChIKeyLQJGONYAKPEXCP-KRWDZBQOSA-N
XLogP4.19
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1S)-1-[[5-phenyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 141730900
4-[(1S)-1-[[5-phenyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 141730904
4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 141730916
4-[(1S)-1-[[5-(furan-3-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 141730923
4-[(1S)-1-[[5-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529786
4-[(1S)-1-[[3-[2-(4-fluorophenoxy)ethyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155533165
4-[(1S)-1-[[5-(3,6-dihydro-2H-pyran-4-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155555513
4-[(1S)-1-[[5-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155560334
4-[5-[3-Tert-butyl-1-(3-hydroxypropyl)-8-oxo-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl]-2-methoxyphenyl]benzoic acid
CID 71624870
4-[(1S)-1-[[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155515639
4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid
CID 155516014
4-[(1S)-1-[[3-[(4-fluorophenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155516871

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-[(3-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[3-[(3-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid (CID 155524501) is 4-[(1S)-1-[[3-[(3-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[3-[(3-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[3-[(3-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid is COc1cccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(1S)-1-[[3-[(3-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is LQJGONYAKPEXCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-17(19-11-13-21(14-12-19)26(32)33)27-25(31)24-23(20-8-4-3-5-9-20)28-29-30(24)16-18-7-6-10-22(15-18)34-2/h3-15,17H,16H2,1-2H3,(H,27,31)(H,32,33)/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-[[3-[(3-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[3-[(3-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 456.50 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[3-[(3-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155524501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).