2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H12F3N5O3 — CID 79266205

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1cnnc1CNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H12F3N5O3/c1-16-5-14-15-6(16)2-13-8(20)17(3-7(18)19)4-9(10,11)12/h5H,2-4H2,1H3,(H,13,20)(H,18,19)
InChIKeyVBAHYULQMQMOII-UHFFFAOYSA-N
MW295.22 g/mol
LogP-0.03
Rot. Bonds5

About 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266205) has the molecular formula C9H12F3N5O3 and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266205
Molecular FormulaC9H12F3N5O3
Molecular Weight295.22 g/mol
Exact Mass295.09
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1cnnc1CNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H12F3N5O3/c1-16-5-14-15-6(16)2-13-8(20)17(3-7(18)19)4-9(10,11)12/h5H,2-4H2,1H3,(H,13,20)(H,18,19)
InChIKeyVBAHYULQMQMOII-UHFFFAOYSA-N
XLogP-0.03
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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Related Compounds

2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284295
2-[cyclopropyl-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]acetic acid
CID 55038204
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 115991357
3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 62119078
2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
CID 82821195
2-[cyclopropylmethyl-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid
CID 63330568
2-[(4-methylphenyl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263453
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 63330527
2-[2,2,2-trifluoroethyl(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 79266783
2-[2,3-dimethylbutylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266291
6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid
CID 54895602
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 106374987

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266205) is 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cn1cnnc1CNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is VBAHYULQMQMOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O3/c1-16-5-14-15-6(16)2-13-8(20)17(3-7(18)19)4-9(10,11)12/h5H,2-4H2,1H3,(H,13,20)(H,18,19).
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 295.22 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).