2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid

C10H11F3N4O3 — CID 66290012

IUPAC2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N(CC(F)(F)F)C2CC2)nn1
InChIInChI=1S/C10H11F3N4O3/c11-10(12,13)5-17(6-1-2-6)9(20)7-3-16(15-14-7)4-8(18)19/h3,6H,1-2,4-5H2,(H,18,19)
InChIKeyKPPQPZYHRRAOPT-UHFFFAOYSA-N
MW292.22 g/mol
LogP0.53
Rot. Bonds5

About 2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid

2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid (PubChem CID 66290012) has the molecular formula C10H11F3N4O3 and a molecular weight of 292.22 g/mol. Its IUPAC name is 2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid
PubChem CID66290012
Molecular FormulaC10H11F3N4O3
Molecular Weight292.22 g/mol
Exact Mass292.08
IUPAC Name2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)N(CC(F)(F)F)C2CC2)nn1
InChIInChI=1S/C10H11F3N4O3/c11-10(12,13)5-17(6-1-2-6)9(20)7-3-16(15-14-7)4-8(18)19/h3,6H,1-2,4-5H2,(H,18,19)
InChIKeyKPPQPZYHRRAOPT-UHFFFAOYSA-N
XLogP0.53
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid (CID 66290012) is 2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)N(CC(F)(F)F)C2CC2)nn1.
What is the InChIKey of 2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid?
The InChIKey is KPPQPZYHRRAOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O3/c11-10(12,13)5-17(6-1-2-6)9(20)7-3-16(15-14-7)4-8(18)19/h3,6H,1-2,4-5H2,(H,18,19).
What are the key properties of 2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid?
2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid has a molecular weight of 292.22 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 66290012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).