7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

C17H19ClN6 — CID 122154137

IUPAC7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCCN(c3ccccc3Cl)CC2)n2ncnc2n1
InChIInChI=1S/C17H19ClN6/c1-13-11-16(24-17(21-13)19-12-20-24)23-8-4-7-22(9-10-23)15-6-3-2-5-14(15)18/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyFVOGXOREXWGIDI-UHFFFAOYSA-N
MW342.83 g/mol
LogP2.80
Rot. Bonds2

About 7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 122154137) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is 7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID122154137
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC Name7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCCN(c3ccccc3Cl)CC2)n2ncnc2n1
InChIInChI=1S/C17H19ClN6/c1-13-11-16(24-17(21-13)19-12-20-24)23-8-4-7-22(9-10-23)15-6-3-2-5-14(15)18/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyFVOGXOREXWGIDI-UHFFFAOYSA-N
XLogP2.80
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 122154137) is 7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCCN(c3ccccc3Cl)CC2)n2ncnc2n1.
What is the InChIKey of 7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FVOGXOREXWGIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6/c1-13-11-16(24-17(21-13)19-12-20-24)23-8-4-7-22(9-10-23)15-6-3-2-5-14(15)18/h2-3,5-6,11-12H,4,7-10H2,1H3.
What are the key properties of 7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 342.83 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-chlorophenyl)-1,4-diazepan-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 122154137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).