2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid

C18H21N7O3 — CID 120698090

IUPAC2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCc1nc(C(=O)NCc2cn(CC(=O)O)nn2)nn1-c1ccccc1C(C)C
InChIInChI=1S/C18H21N7O3/c1-11(2)14-6-4-5-7-15(14)25-12(3)20-17(22-25)18(28)19-8-13-9-24(23-21-13)10-16(26)27/h4-7,9,11H,8,10H2,1-3H3,(H,19,28)(H,26,27)
InChIKeyBPRJDWZGPLUEFC-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.31
Rot. Bonds7

About 2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698090) has the molecular formula C18H21N7O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698090
Molecular FormulaC18H21N7O3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCc1nc(C(=O)NCc2cn(CC(=O)O)nn2)nn1-c1ccccc1C(C)C
InChIInChI=1S/C18H21N7O3/c1-11(2)14-6-4-5-7-15(14)25-12(3)20-17(22-25)18(28)19-8-13-9-24(23-21-13)10-16(26)27/h4-7,9,11H,8,10H2,1-3H3,(H,19,28)(H,26,27)
InChIKeyBPRJDWZGPLUEFC-UHFFFAOYSA-N
XLogP1.31
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698090) is 2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid is Cc1nc(C(=O)NCc2cn(CC(=O)O)nn2)nn1-c1ccccc1C(C)C.
What is the InChIKey of 2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is BPRJDWZGPLUEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3/c1-11(2)14-6-4-5-7-15(14)25-12(3)20-17(22-25)18(28)19-8-13-9-24(23-21-13)10-16(26)27/h4-7,9,11H,8,10H2,1-3H3,(H,19,28)(H,26,27).
What are the key properties of 2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 383.41 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).