7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C13H14ClFN4 — CID 26350635

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESFc1cccc(Cl)c1CN1CCc2nncn2CC1
InChIInChI=1S/C13H14ClFN4/c14-11-2-1-3-12(15)10(11)8-18-5-4-13-17-16-9-19(13)7-6-18/h1-3,9H,4-8H2
InChIKeyJFNVWLSIRMZBRG-UHFFFAOYSA-N
MW280.73 g/mol
LogP2.13
Rot. Bonds2

About 7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 26350635) has the molecular formula C13H14ClFN4 and a molecular weight of 280.73 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID26350635
Molecular FormulaC13H14ClFN4
Molecular Weight280.73 g/mol
Exact Mass280.09
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESFc1cccc(Cl)c1CN1CCc2nncn2CC1
InChIInChI=1S/C13H14ClFN4/c14-11-2-1-3-12(15)10(11)8-18-5-4-13-17-16-9-19(13)7-6-18/h1-3,9H,4-8H2
InChIKeyJFNVWLSIRMZBRG-UHFFFAOYSA-N
XLogP2.13
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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Related Compounds

1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 171701588
1-butyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 71174684
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22195379
1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane
CID 63387643
1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
CID 95049087
2-[2-chloro-6-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)phenyl]ethanamine
CID 64580450
1-[(2,6-dichlorophenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 22195534
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-5-fluoroquinazoline
CID 55855492
1-[(2-chloro-6-fluorophenyl)methyl]-3-(chloromethyl)azetidine
CID 130531122
N-[2-[7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-4-fluorobenzamide
CID 29255725
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 47035132
1-(2-adamantyl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 22193877

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 26350635) is 7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is Fc1cccc(Cl)c1CN1CCc2nncn2CC1.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is JFNVWLSIRMZBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN4/c14-11-2-1-3-12(15)10(11)8-18-5-4-13-17-16-9-19(13)7-6-18/h1-3,9H,4-8H2.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 280.73 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 26350635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).