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

C26H24N4O4 — CID 155528854

IUPAC4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCOc1ccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H24N4O4/c1-17(19-10-12-21(13-11-19)26(32)33)27-25(31)24-23(20-6-4-3-5-7-20)28-29-30(24)16-18-8-14-22(34-2)15-9-18/h3-15,17H,16H2,1-2H3,(H,27,31)(H,32,33)/t17-/m0/s1
InChIKeyTWJBQSQYRKBGKH-KRWDZBQOSA-N
MW456.50 g/mol
LogP4.19
Rot. Bonds8

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

4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 155528854) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID155528854
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESCOc1ccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H24N4O4/c1-17(19-10-12-21(13-11-19)26(32)33)27-25(31)24-23(20-6-4-3-5-7-20)28-29-30(24)16-18-8-14-22(34-2)15-9-18/h3-15,17H,16H2,1-2H3,(H,27,31)(H,32,33)/t17-/m0/s1
InChIKeyTWJBQSQYRKBGKH-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-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529786
4-[1-[[5-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175206160
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbenzamide
CID 977346
ethyl 4-[(1S)-1-[[5-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoate
CID 163214766
N-[1-(4-methoxyphenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 53281706
N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101323
4-[(1S)-1-[[5-prop-2-enyl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155559571
5-iodo-1-[(4-methoxyphenyl)methyl]-4-phenyltriazole
CID 163323695
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 43916498
N-[1-(4-methoxyphenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 17330097
4-[(1S)-1-[[1-[(4-fluorophenyl)methyl]-5-(trifluoromethyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 155529710
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid (CID 155528854) is 4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid is COc1ccc(Cn2nnc(-c3ccccc3)c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(1S)-1-[[3-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is TWJBQSQYRKBGKH-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-17(19-10-12-21(13-11-19)26(32)33)27-25(31)24-23(20-6-4-3-5-7-20)28-29-30(24)16-18-8-14-22(34-2)15-9-18/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-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[3-[(4-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-[(4-methoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 155528854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).