5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid

C16H21F3N4O3 — CID 171686954

IUPAC5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid
SMILESCOCC1CCN(Cc2ccc3c(c2)nnn3C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O.C2HF3O2/c1-17-14-4-3-11(7-13(14)15-16-17)8-18-6-5-12(9-18)10-19-2;3-2(4,5)1(6)7/h3-4,7,12H,5-6,8-10H2,1-2H3;(H,6,7)
InChIKeyNHOYZZUFORCKDK-UHFFFAOYSA-N
MW374.36 g/mol
LogP2.07
Rot. Bonds4

About 5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid

5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid (PubChem CID 171686954) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is 5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid
PubChem CID171686954
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid
SMILESCOCC1CCN(Cc2ccc3c(c2)nnn3C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O.C2HF3O2/c1-17-14-4-3-11(7-13(14)15-16-17)8-18-6-5-12(9-18)10-19-2;3-2(4,5)1(6)7/h3-4,7,12H,5-6,8-10H2,1-2H3;(H,6,7)
InChIKeyNHOYZZUFORCKDK-UHFFFAOYSA-N
XLogP2.07
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3-carboxamide
CID 167870571
2-[4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 105346064
[1-[(1-ethylbenzotriazol-5-yl)methyl]piperidin-4-yl]-(4-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 167803826
2-fluoro-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107880844
1-[1-[(1-methylbenzotriazol-5-yl)methyl]piperidin-4-yl]pyridin-2-one
CID 166308659
5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylic acid
CID 64598988
[2-methoxy-5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 64599663
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
4-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120909731
2-chloro-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]pyridine
CID 64569738
3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 64599126
3-fluoro-5-[[3-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 106589648

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid (CID 171686954) is 5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid is COCC1CCN(Cc2ccc3c(c2)nnn3C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid?
The InChIKey is NHOYZZUFORCKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O.C2HF3O2/c1-17-14-4-3-11(7-13(14)15-16-17)8-18-6-5-12(9-18)10-19-2;3-2(4,5)1(6)7/h3-4,7,12H,5-6,8-10H2,1-2H3;(H,6,7).
What are the key properties of 5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid?
5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid has a molecular weight of 374.36 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171686954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).