trans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid

C11H14F3N3O2 — CID 163798432

IUPACtrans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid
SMILESCc1nc(C(F)(F)F)nn1CC[C@@]1(C)C[C@H]1C(=O)O
InChIInChI=1S/C11H14F3N3O2/c1-6-15-9(11(12,13)14)16-17(6)4-3-10(2)5-7(10)8(18)19/h7H,3-5H2,1-2H3,(H,18,19)/t7-,10-/m0/s1
InChIKeyNCVYHJQIVSQPLO-XVKPBYJWSA-N
MW277.25 g/mol
LogP2.11
Rot. Bonds4

About trans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid (PubChem CID 163798432) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is trans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid
PubChem CID163798432
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Nametrans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid
SMILESCc1nc(C(F)(F)F)nn1CC[C@@]1(C)C[C@H]1C(=O)O
InChIInChI=1S/C11H14F3N3O2/c1-6-15-9(11(12,13)14)16-17(6)4-3-10(2)5-7(10)8(18)19/h7H,3-5H2,1-2H3,(H,18,19)/t7-,10-/m0/s1
InChIKeyNCVYHJQIVSQPLO-XVKPBYJWSA-N
XLogP2.11
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid (CID 163798432) is trans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid is Cc1nc(C(F)(F)F)nn1CC[C@@]1(C)C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is NCVYHJQIVSQPLO-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-6-15-9(11(12,13)14)16-17(6)4-3-10(2)5-7(10)8(18)19/h7H,3-5H2,1-2H3,(H,18,19)/t7-,10-/m0/s1.
What are the key properties of trans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 277.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-methyl-2-[2-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 163798432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).