2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid

C16H21F3N4O4S — CID 155856931

IUPAC2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCOCc1nnn2c1CN(Cc1ccsc1)CCC2
InChIInChI=1S/C14H20N4O2S.C2HF3O2/c19-5-6-20-10-13-14-9-17(8-12-2-7-21-11-12)3-1-4-18(14)16-15-13;3-2(4,5)1(6)7/h2,7,11,19H,1,3-6,8-10H2;(H,6,7)
InChIKeyCSSYHAHQFXDAJO-UHFFFAOYSA-N
MW422.43 g/mol
LogP1.89
Rot. Bonds6

About 2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid

2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 155856931) has the molecular formula C16H21F3N4O4S and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
PubChem CID155856931
Molecular FormulaC16H21F3N4O4S
Molecular Weight422.43 g/mol
Exact Mass422.12
IUPAC Name2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCOCc1nnn2c1CN(Cc1ccsc1)CCC2
InChIInChI=1S/C14H20N4O2S.C2HF3O2/c19-5-6-20-10-13-14-9-17(8-12-2-7-21-11-12)3-1-4-18(14)16-15-13;3-2(4,5)1(6)7/h2,7,11,19H,1,3-6,8-10H2;(H,6,7)
InChIKeyCSSYHAHQFXDAJO-UHFFFAOYSA-N
XLogP1.89
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol;2,2,2-trifluoroacetic acid
CID 155857609
3-(cyclopropylmethoxymethyl)-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155829444
2-[[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 155841443
2-[[8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 155853518
2-[[8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 155847445
5-(furan-3-ylmethyl)-3-(pyrazol-1-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155855203
N,N-dimethyl-2-[(5-methylsulfonyl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanamine;2,2,2-trifluoroacetic acid
CID 155830469
[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methanol;2,2,2-trifluoroacetic acid
CID 155843867
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CID 2842990
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
9-(thiophen-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155833216
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid (CID 155856931) is 2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCCOCc1nnn2c1CN(Cc1ccsc1)CCC2.
What is the InChIKey of 2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is CSSYHAHQFXDAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S.C2HF3O2/c19-5-6-20-10-13-14-9-17(8-12-2-7-21-11-12)3-1-4-18(14)16-15-13;3-2(4,5)1(6)7/h2,7,11,19H,1,3-6,8-10H2;(H,6,7).
What are the key properties of 2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid?
2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 422.43 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).