[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

C15H19F3N4O3S — CID 155857609

IUPAC[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
SMILESCc1ccc(CN2CCCn3nnc(CO)c3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N4OS.C2HF3O2/c1-10-3-4-11(19-10)7-16-5-2-6-17-13(8-16)12(9-18)14-15-17;3-2(4,5)1(6)7/h3-4,18H,2,5-9H2,1H3;(H,6,7)
InChIKeyJUXULQMQMBKUGE-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.18
Rot. Bonds3

About [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

[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 (PubChem CID 155857609) has the molecular formula C15H19F3N4O3S and a molecular weight of 392.40 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155857609
Molecular FormulaC15H19F3N4O3S
Molecular Weight392.40 g/mol
Exact Mass392.11
IUPAC Name[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
SMILESCc1ccc(CN2CCCn3nnc(CO)c3C2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N4OS.C2HF3O2/c1-10-3-4-11(19-10)7-16-5-2-6-17-13(8-16)12(9-18)14-15-17;3-2(4,5)1(6)7/h3-4,18H,2,5-9H2,1H3;(H,6,7)
InChIKeyJUXULQMQMBKUGE-UHFFFAOYSA-N
XLogP2.18
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(CN2CCCn3nnc(CO)c3C2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is JUXULQMQMBKUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS.C2HF3O2/c1-10-3-4-11(19-10)7-16-5-2-6-17-13(8-16)12(9-18)14-15-17;3-2(4,5)1(6)7/h3-4,18H,2,5-9H2,1H3;(H,6,7).
What are the key properties of [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?
[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 has a molecular weight of 392.40 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155857609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).