3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H21F3N8O2 — CID 118742933

IUPAC3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1cnnn1Cc1nnn2c1CN(Cc1ccccn1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N8.C2HF3O2/c1-13-9-18-20-24(13)11-15-16-12-22(7-4-8-23(16)21-19-15)10-14-5-2-3-6-17-14;3-2(4,5)1(6)7/h2-3,5-6,9H,4,7-8,10-12H2,1H3;(H,6,7)
InChIKeyNMBAITUPMDNCOF-UHFFFAOYSA-N
MW438.41 g/mol
LogP1.66
Rot. Bonds4

About 3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118742933) has the molecular formula C18H21F3N8O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is 3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118742933
Molecular FormulaC18H21F3N8O2
Molecular Weight438.41 g/mol
Exact Mass438.17
IUPAC Name3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1cnnn1Cc1nnn2c1CN(Cc1ccccn1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N8.C2HF3O2/c1-13-9-18-20-24(13)11-15-16-12-22(7-4-8-23(16)21-19-15)10-14-5-2-3-6-17-14;3-2(4,5)1(6)7/h2-3,5-6,9H,4,7-8,10-12H2,1H3;(H,6,7)
InChIKeyNMBAITUPMDNCOF-UHFFFAOYSA-N
XLogP1.66
TPSA114.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118742933) is 3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is Cc1cnnn1Cc1nnn2c1CN(Cc1ccccn1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is NMBAITUPMDNCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8.C2HF3O2/c1-13-9-18-20-24(13)11-15-16-12-22(7-4-8-23(16)21-19-15)10-14-5-2-3-6-17-14;3-2(4,5)1(6)7/h2-3,5-6,9H,4,7-8,10-12H2,1H3;(H,6,7).
What are the key properties of 3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 438.41 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyltriazol-1-yl)methyl]-5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).