[3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid

C22H24F3N5O4S — CID 166250663

IUPAC[3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(n4cc(CN)nn4)C3)sc2C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O2S.C2HF3O2/c1-13-18(14-3-5-17(27-2)6-4-14)9-19(28-13)20(26)24-8-7-16(12-24)25-11-15(10-21)22-23-25;3-2(4,5)1(6)7/h3-6,9,11,16H,7-8,10,12,21H2,1-2H3;(H,6,7)
InChIKeyWLZOYGOKJNHSGH-UHFFFAOYSA-N
MW511.53 g/mol
LogP3.50
Rot. Bonds5

About [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid

[3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 166250663) has the molecular formula C22H24F3N5O4S and a molecular weight of 511.53 g/mol. Its IUPAC name is [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID166250663
Molecular FormulaC22H24F3N5O4S
Molecular Weight511.53 g/mol
Exact Mass511.15
IUPAC Name[3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2cc(C(=O)N3CCC(n4cc(CN)nn4)C3)sc2C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N5O2S.C2HF3O2/c1-13-18(14-3-5-17(27-2)6-4-14)9-19(28-13)20(26)24-8-7-16(12-24)25-11-15(10-21)22-23-25;3-2(4,5)1(6)7/h3-6,9,11,16H,7-8,10,12,21H2,1-2H3;(H,6,7)
InChIKeyWLZOYGOKJNHSGH-UHFFFAOYSA-N
XLogP3.50
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 166250663) is [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid is COc1ccc(-c2cc(C(=O)N3CCC(n4cc(CN)nn4)C3)sc2C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is WLZOYGOKJNHSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S.C2HF3O2/c1-13-18(14-3-5-17(27-2)6-4-14)9-19(28-13)20(26)24-8-7-16(12-24)25-11-15(10-21)22-23-25;3-2(4,5)1(6)7/h3-6,9,11,16H,7-8,10,12,21H2,1-2H3;(H,6,7).
What are the key properties of [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid?
[3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 511.53 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(aminomethyl)triazol-1-yl]pyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166250663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).