N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid

C20H21F3N4O2S — CID 166268938

IUPACN-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CNC2CCCc3sccc3C2)cc(-c2ncn[nH]2)c1
InChIInChI=1S/C18H20N4S.C2HF3O2/c1-3-13(9-15(4-1)18-20-12-21-22-18)11-19-16-5-2-6-17-14(10-16)7-8-23-17;3-2(4,5)1(6)7/h1,3-4,7-9,12,16,19H,2,5-6,10-11H2,(H,20,21,22);(H,6,7)
InChIKeyTVBRPXOROBZMMA-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.20
Rot. Bonds4

About N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid

N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid (PubChem CID 166268938) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid
PubChem CID166268938
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC NameN-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CNC2CCCc3sccc3C2)cc(-c2ncn[nH]2)c1
InChIInChI=1S/C18H20N4S.C2HF3O2/c1-3-13(9-15(4-1)18-20-12-21-22-18)11-19-16-5-2-6-17-14(10-16)7-8-23-17;3-2(4,5)1(6)7/h1,3-4,7-9,12,16,19H,2,5-6,10-11H2,(H,20,21,22);(H,6,7)
InChIKeyTVBRPXOROBZMMA-UHFFFAOYSA-N
XLogP4.20
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one
CID 153607761
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 154928376
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 154928516
1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 170165295
(1R)-1-[4-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]ethanamine;2,2,2-trifluoroacetic acid
CID 170165297
3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[4-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
CID 176045849
3-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-[3-(1H-1,2,4-triazol-5-yl)phenyl]thiophen-2-yl]methyl]-1H-1,2,4-triazol-5-one;2,2,2-trifluoroacetic acid
CID 176046202
N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 91649430
(1S)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 99698158
(1R)-N-(thiophen-3-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 99698160
3-(1-benzylpyrrolidin-3-yl)sulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole;2,2,2-trifluoroacetic acid
CID 166236981
N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-1-(4-thiophen-2-ylphenyl)methanamine;2,2,2-trifluoroacetic acid
CID 166242623

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid (CID 166268938) is N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(CNC2CCCc3sccc3C2)cc(-c2ncn[nH]2)c1.
What is the InChIKey of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid?
The InChIKey is TVBRPXOROBZMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S.C2HF3O2/c1-3-13(9-15(4-1)18-20-12-21-22-18)11-19-16-5-2-6-17-14(10-16)7-8-23-17;3-2(4,5)1(6)7/h1,3-4,7-9,12,16,19H,2,5-6,10-11H2,(H,20,21,22);(H,6,7).
What are the key properties of N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid?
N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid has a molecular weight of 438.48 g/mol, XLogP of 4.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-5-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166268938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).