8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

C13H14FN9 — CID 97405608

IUPAC8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESFc1cnc(N2CCCn3c(nnc3Cn3cnnc3)C2)nc1
InChIInChI=1S/C13H14FN9/c14-10-4-15-13(16-5-10)22-2-1-3-23-11(19-20-12(23)7-22)6-21-8-17-18-9-21/h4-5,8-9H,1-3,6-7H2
InChIKeyLILZMUBETGFIKO-UHFFFAOYSA-N
MW315.32 g/mol
LogP0.26
Rot. Bonds3

About 8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine

8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (PubChem CID 97405608) has the molecular formula C13H14FN9 and a molecular weight of 315.32 g/mol. Its IUPAC name is 8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.

Molecular Properties

Compound Name8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
PubChem CID97405608
Molecular FormulaC13H14FN9
Molecular Weight315.32 g/mol
Exact Mass315.14
IUPAC Name8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
SMILESFc1cnc(N2CCCn3c(nnc3Cn3cnnc3)C2)nc1
InChIInChI=1S/C13H14FN9/c14-10-4-15-13(16-5-10)22-2-1-3-23-11(19-20-12(23)7-22)6-21-8-17-18-9-21/h4-5,8-9H,1-3,6-7H2
InChIKeyLILZMUBETGFIKO-UHFFFAOYSA-N
XLogP0.26
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine with MolForge

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Related Compounds

3-(Pyrazol-1-ylmethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97405603
N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine
CID 97410168
8-(5-Fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519736
8-(5-Fluoropyrimidin-2-yl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519743
8-(5-Methylpyrimidin-2-yl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519756
7-(5-fluoropyrimidin-2-yl)-3-(pyrrolidin-1-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 97519928
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739232
6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 118739688
1-[[8-(5-Fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]pyrrolidin-2-one
CID 97405583
5-fluoro-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 50962156
7-(5-Fluoropyrimidin-2-yl)-3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467090
7-(5-Fluoropyrimidin-2-yl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467136

Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The IUPAC name of 8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine (CID 97405608) is 8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine.
What is the SMILES notation for 8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The canonical SMILES for 8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is Fc1cnc(N2CCCn3c(nnc3Cn3cnnc3)C2)nc1.
What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
The InChIKey is LILZMUBETGFIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN9/c14-10-4-15-13(16-5-10)22-2-1-3-23-11(19-20-12(23)7-22)6-21-8-17-18-9-21/h4-5,8-9H,1-3,6-7H2.
What are the key properties of 8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine?
8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine has a molecular weight of 315.32 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine is sourced from PubChem (CID 97405608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).