1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane

C17H28N6O — CID 154746401

IUPAC1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane
SMILESCCn1c(Cc2cc(C)[nH]n2)nnc1N1CCCC(C)(OC)CC1
InChIInChI=1S/C17H28N6O/c1-5-23-15(12-14-11-13(2)18-19-14)20-21-16(23)22-9-6-7-17(3,24-4)8-10-22/h11H,5-10,12H2,1-4H3,(H,18,19)
InChIKeyKKUKYMUPVJAJQF-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.32
Rot. Bonds5

About 1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane

1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane (PubChem CID 154746401) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane.

Molecular Properties

Compound Name1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane
PubChem CID154746401
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane
SMILESCCn1c(Cc2cc(C)[nH]n2)nnc1N1CCCC(C)(OC)CC1
InChIInChI=1S/C17H28N6O/c1-5-23-15(12-14-11-13(2)18-19-14)20-21-16(23)22-9-6-7-17(3,24-4)8-10-22/h11H,5-10,12H2,1-4H3,(H,18,19)
InChIKeyKKUKYMUPVJAJQF-UHFFFAOYSA-N
XLogP2.32
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane?
The IUPAC name of 1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane (CID 154746401) is 1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane.
What is the SMILES notation for 1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane?
The canonical SMILES for 1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane is CCn1c(Cc2cc(C)[nH]n2)nnc1N1CCCC(C)(OC)CC1.
What is the InChIKey of 1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane?
The InChIKey is KKUKYMUPVJAJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-5-23-15(12-14-11-13(2)18-19-14)20-21-16(23)22-9-6-7-17(3,24-4)8-10-22/h11H,5-10,12H2,1-4H3,(H,18,19).
What are the key properties of 1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane?
1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane has a molecular weight of 332.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-5-[(5-methyl-1H-pyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]-4-methoxy-4-methylazepane is sourced from PubChem (CID 154746401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).