2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid

C20H19ClN4O3 — CID 166377666

IUPAC2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid
SMILESCc1cccc(C(NC(=O)Cc2nnn(-c3cccc(Cl)c3)c2C)C(=O)O)c1
InChIInChI=1S/C20H19ClN4O3/c1-12-5-3-6-14(9-12)19(20(27)28)22-18(26)11-17-13(2)25(24-23-17)16-8-4-7-15(21)10-16/h3-10,19H,11H2,1-2H3,(H,22,26)(H,27,28)
InChIKeyMQTZFEBADDOIQA-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.02
Rot. Bonds6

About 2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid

2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid (PubChem CID 166377666) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid
PubChem CID166377666
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid
SMILESCc1cccc(C(NC(=O)Cc2nnn(-c3cccc(Cl)c3)c2C)C(=O)O)c1
InChIInChI=1S/C20H19ClN4O3/c1-12-5-3-6-14(9-12)19(20(27)28)22-18(26)11-17-13(2)25(24-23-17)16-8-4-7-15(21)10-16/h3-10,19H,11H2,1-2H3,(H,22,26)(H,27,28)
InChIKeyMQTZFEBADDOIQA-UHFFFAOYSA-N
XLogP3.02
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid?
The IUPAC name of 2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid (CID 166377666) is 2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid.
What is the SMILES notation for 2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid?
The canonical SMILES for 2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid is Cc1cccc(C(NC(=O)Cc2nnn(-c3cccc(Cl)c3)c2C)C(=O)O)c1.
What is the InChIKey of 2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid?
The InChIKey is MQTZFEBADDOIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-12-5-3-6-14(9-12)19(20(27)28)22-18(26)11-17-13(2)25(24-23-17)16-8-4-7-15(21)10-16/h3-10,19H,11H2,1-2H3,(H,22,26)(H,27,28).
What are the key properties of 2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid?
2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid has a molecular weight of 398.85 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]acetyl]amino]-2-(3-methylphenyl)acetic acid is sourced from PubChem (CID 166377666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).