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

C18H22N4O3 — CID 119194888

IUPAC2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
SMILESCc1nc(C(=O)N(CC(=O)O)C2CC2)nn1-c1ccccc1C(C)C
InChIInChI=1S/C18H22N4O3/c1-11(2)14-6-4-5-7-15(14)22-12(3)19-17(20-22)18(25)21(10-16(23)24)13-8-9-13/h4-7,11,13H,8-10H2,1-3H3,(H,23,24)
InChIKeyFZWIURWWRXZJQN-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.39
Rot. Bonds6

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

2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid (PubChem CID 119194888) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
PubChem CID119194888
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
SMILESCc1nc(C(=O)N(CC(=O)O)C2CC2)nn1-c1ccccc1C(C)C
InChIInChI=1S/C18H22N4O3/c1-11(2)14-6-4-5-7-15(14)22-12(3)19-17(20-22)18(25)21(10-16(23)24)13-8-9-13/h4-7,11,13H,8-10H2,1-3H3,(H,23,24)
InChIKeyFZWIURWWRXZJQN-UHFFFAOYSA-N
XLogP2.39
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid (CID 119194888) is 2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid is Cc1nc(C(=O)N(CC(=O)O)C2CC2)nn1-c1ccccc1C(C)C.
What is the InChIKey of 2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid?
The InChIKey is FZWIURWWRXZJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11(2)14-6-4-5-7-15(14)22-12(3)19-17(20-22)18(25)21(10-16(23)24)13-8-9-13/h4-7,11,13H,8-10H2,1-3H3,(H,23,24).
What are the key properties of 2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid?
2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid has a molecular weight of 342.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 119194888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).