1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H21F3N6O2S — CID 118745371

IUPAC1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1cnnn1Cc1ncn2c1CN(Cc1cccs1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6S.C2HF3O2/c1-13-8-18-19-22(13)10-15-16-11-20(9-14-4-2-7-23-14)5-3-6-21(16)12-17-15;3-2(4,5)1(6)7/h2,4,7-8,12H,3,5-6,9-11H2,1H3;(H,6,7)
InChIKeyMBPXINVBRCDIAE-UHFFFAOYSA-N
MW442.47 g/mol
LogP2.93
Rot. Bonds4

About 1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118745371) has the molecular formula C18H21F3N6O2S and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118745371
Molecular FormulaC18H21F3N6O2S
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1cnnn1Cc1ncn2c1CN(Cc1cccs1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6S.C2HF3O2/c1-13-8-18-19-22(13)10-15-16-11-20(9-14-4-2-7-23-14)5-3-6-21(16)12-17-15;3-2(4,5)1(6)7/h2,4,7-8,12H,3,5-6,9-11H2,1H3;(H,6,7)
InChIKeyMBPXINVBRCDIAE-UHFFFAOYSA-N
XLogP2.93
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118745371) is 1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is Cc1cnnn1Cc1ncn2c1CN(Cc1cccs1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is MBPXINVBRCDIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6S.C2HF3O2/c1-13-8-18-19-22(13)10-15-16-11-20(9-14-4-2-7-23-14)5-3-6-21(16)12-17-15;3-2(4,5)1(6)7/h2,4,7-8,12H,3,5-6,9-11H2,1H3;(H,6,7).
What are the key properties of 1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 442.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyltriazol-1-yl)methyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).