2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)

C16H23F6N5O6 — CID 154902468

IUPAC2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1c(CN(C)CC(=O)O)nnc1C1CC(N)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N5O2.2C2HF3O2/c1-3-17-10(6-16(2)7-11(18)19)14-15-12(17)8-4-9(13)5-8;2*3-2(4,5)1(6)7/h8-9H,3-7,13H2,1-2H3,(H,18,19);2*(H,6,7)
InChIKeyOKMYGPGMWQZGCM-UHFFFAOYSA-N
MW495.38 g/mol
LogP1.29
Rot. Bonds6

About 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)

2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154902468) has the molecular formula C16H23F6N5O6 and a molecular weight of 495.38 g/mol. Its IUPAC name is 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID154902468
Molecular FormulaC16H23F6N5O6
Molecular Weight495.38 g/mol
Exact Mass495.16
IUPAC Name2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1c(CN(C)CC(=O)O)nnc1C1CC(N)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H21N5O2.2C2HF3O2/c1-3-17-10(6-16(2)7-11(18)19)14-15-12(17)8-4-9(13)5-8;2*3-2(4,5)1(6)7/h8-9H,3-7,13H2,1-2H3,(H,18,19);2*(H,6,7)
InChIKeyOKMYGPGMWQZGCM-UHFFFAOYSA-N
XLogP1.29
TPSA171.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 154902468) is 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid) is CCn1c(CN(C)CC(=O)O)nnc1C1CC(N)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OKMYGPGMWQZGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2.2C2HF3O2/c1-3-17-10(6-16(2)7-11(18)19)14-15-12(17)8-4-9(13)5-8;2*3-2(4,5)1(6)7/h8-9H,3-7,13H2,1-2H3,(H,18,19);2*(H,6,7).
What are the key properties of 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid)?
2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 495.38 g/mol, XLogP of 1.29, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl-methylamino]acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154902468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).