2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid

C17H22N4O3 — CID 166299807

IUPAC2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCc1ccc(N(CC(C)C)C(=O)c2cn(CC(=O)O)nn2)c(C)c1
InChIInChI=1S/C17H22N4O3/c1-11(2)8-21(15-6-5-12(3)7-13(15)4)17(24)14-9-20(19-18-14)10-16(22)23/h5-7,9,11H,8,10H2,1-4H3,(H,22,23)
InChIKeyFPDPAYPOKCAHAH-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.28
Rot. Bonds6

About 2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 166299807) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID166299807
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid
SMILESCc1ccc(N(CC(C)C)C(=O)c2cn(CC(=O)O)nn2)c(C)c1
InChIInChI=1S/C17H22N4O3/c1-11(2)8-21(15-6-5-12(3)7-13(15)4)17(24)14-9-20(19-18-14)10-16(22)23/h5-7,9,11H,8,10H2,1-4H3,(H,22,23)
InChIKeyFPDPAYPOKCAHAH-UHFFFAOYSA-N
XLogP2.28
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[ethyl-(4-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288357
2-[4-[methyl-(3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288359
2-[4-(5-methylhexan-2-ylcarbamoyl)triazol-1-yl]acetic acid
CID 66288776
2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid
CID 82949755
2-[4-[cyclopropylmethyl(propan-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66288762
2-[4-[[[methyl(2-methylpropyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 113314010
2-[4-[methyl(2-propan-2-yloxyethyl)carbamoyl]triazol-1-yl]acetic acid
CID 81062076
2-[4-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]triazol-1-yl]acetic acid
CID 66288132
2-[4-[methyl(1-thiophen-2-ylpropan-2-yl)carbamoyl]triazol-1-yl]acetic acid
CID 79488944
2-[4-[methyl(pentyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288728
5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid
CID 63537680
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289358

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid (CID 166299807) is 2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid is Cc1ccc(N(CC(C)C)C(=O)c2cn(CC(=O)O)nn2)c(C)c1.
What is the InChIKey of 2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is FPDPAYPOKCAHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11(2)8-21(15-6-5-12(3)7-13(15)4)17(24)14-9-20(19-18-14)10-16(22)23/h5-7,9,11H,8,10H2,1-4H3,(H,22,23).
What are the key properties of 2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 330.39 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dimethylphenyl)-(2-methylpropyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 166299807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).