2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid

C10H12F3N5O3 — CID 106216398

IUPAC2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NC2(C(F)(F)F)CC2)nn1
InChIInChI=1S/C10H12F3N5O3/c11-10(12,13)9(1-2-9)15-8(21)14-3-6-4-18(17-16-6)5-7(19)20/h4H,1-3,5H2,(H,19,20)(H2,14,15,21)
InChIKeyMURBJFFCCQTNBQ-UHFFFAOYSA-N
MW307.23 g/mol
LogP0.26
Rot. Bonds5

About 2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 106216398) has the molecular formula C10H12F3N5O3 and a molecular weight of 307.23 g/mol. Its IUPAC name is 2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID106216398
Molecular FormulaC10H12F3N5O3
Molecular Weight307.23 g/mol
Exact Mass307.09
IUPAC Name2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)NC2(C(F)(F)F)CC2)nn1
InChIInChI=1S/C10H12F3N5O3/c11-10(12,13)9(1-2-9)15-8(21)14-3-6-4-18(17-16-6)5-7(19)20/h4H,1-3,5H2,(H,19,20)(H2,14,15,21)
InChIKeyMURBJFFCCQTNBQ-UHFFFAOYSA-N
XLogP0.26
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(cyclobutylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458679
2-[4-[[(1-aminocyclohexanecarbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458075
2-[4-[(cycloheptylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458494
2-[4-[(but-3-enylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 113465860
2-[4-[[[2-(1-aminocyclobutyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458127
2-[4-[[[1-(aminomethyl)cyclopentanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 115458126
2-[4-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 104763980
2-[4-[[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698334
2-[4-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]triazol-1-yl]acetic acid
CID 115458793
2-[4-[[[2-(3,3-dimethylbutanoylamino)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698047
2-[4-[[(3-aminooxolane-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115458213
2-[4-[(oxan-4-ylmethylcarbamoylamino)methyl]triazol-1-yl]acetic acid
CID 115458715

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid (CID 106216398) is 2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)NC2(C(F)(F)F)CC2)nn1.
What is the InChIKey of 2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is MURBJFFCCQTNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O3/c11-10(12,13)9(1-2-9)15-8(21)14-3-6-4-18(17-16-6)5-7(19)20/h4H,1-3,5H2,(H,19,20)(H2,14,15,21).
What are the key properties of 2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 307.23 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 106216398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).