3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine

C21H26N6O — CID 133478743

IUPAC3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCOc1ccc(CN2CCCN(c3nccn4c(C5CC5)nnc34)CC2)cc1
InChIInChI=1S/C21H26N6O/c1-28-18-7-3-16(4-8-18)15-25-10-2-11-26(14-13-25)20-21-24-23-19(17-5-6-17)27(21)12-9-22-20/h3-4,7-9,12,17H,2,5-6,10-11,13-15H2,1H3
InChIKeyKMZCZWJSFDKCDC-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.72
Rot. Bonds5

About 3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine

3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 133478743) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID133478743
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCOc1ccc(CN2CCCN(c3nccn4c(C5CC5)nnc34)CC2)cc1
InChIInChI=1S/C21H26N6O/c1-28-18-7-3-16(4-8-18)15-25-10-2-11-26(14-13-25)20-21-24-23-19(17-5-6-17)27(21)12-9-22-20/h3-4,7-9,12,17H,2,5-6,10-11,13-15H2,1H3
InChIKeyKMZCZWJSFDKCDC-UHFFFAOYSA-N
XLogP2.72
TPSA58.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
8-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-pyridin-4-ylimidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155862026
N-ethyl-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyridin-3-amine
CID 15953887
4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-methoxyphenyl)methyl]piperidine
CID 72925234
4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313581
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane
CID 75397616
5-chloro-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 75424158
2-[4-(3-ethyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)-1,4-diazepan-1-yl]-5-methoxy-1,3-benzothiazole
CID 171323929
6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine
CID 138022474
8-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine
CID 175650485
8-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyrazine
CID 133478394

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 133478743) is 3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine is COc1ccc(CN2CCCN(c3nccn4c(C5CC5)nnc34)CC2)cc1.
What is the InChIKey of 3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is KMZCZWJSFDKCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-28-18-7-3-16(4-8-18)15-25-10-2-11-26(14-13-25)20-21-24-23-19(17-5-6-17)27(21)12-9-22-20/h3-4,7-9,12,17H,2,5-6,10-11,13-15H2,1H3.
What are the key properties of 3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 378.48 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 133478743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).