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

C17H24N4O2 — CID 131912704

IUPAC2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane
SMILESCOc1ccc(OCc2nc(C3CCCCCN3C)n[nH]2)cc1
InChIInChI=1S/C17H24N4O2/c1-21-11-5-3-4-6-15(21)17-18-16(19-20-17)12-23-14-9-7-13(22-2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3,(H,18,19,20)
InChIKeyUTAKQSZYHPNFIA-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.94
Rot. Bonds5

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

2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane (PubChem CID 131912704) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane.

Molecular Properties

Compound Name2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane
PubChem CID131912704
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane
SMILESCOc1ccc(OCc2nc(C3CCCCCN3C)n[nH]2)cc1
InChIInChI=1S/C17H24N4O2/c1-21-11-5-3-4-6-15(21)17-18-16(19-20-17)12-23-14-9-7-13(22-2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3,(H,18,19,20)
InChIKeyUTAKQSZYHPNFIA-UHFFFAOYSA-N
XLogP2.94
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]-4-methylpyrimidine
CID 154778622
3-cyclopropyl-5-(phenoxymethyl)-1H-1,2,4-triazole
CID 61336550
(2S)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487373
5-bromo-2-[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 129487383
(2S)-2-(4-methoxyphenyl)-1-methylpyrrolidine
CID 92850085
3,4-dimethoxy-2-[[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 129487509
(2S)-1-[(3-chloro-4-methoxyphenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129492346
(2S)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 131946073
5-bromo-4-[2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 128969802
(2S)-1-[(2,6-difluorophenyl)methyl]-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidine
CID 129487395
4-[5-[(4-ethoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 131927834
4-[[(2S)-2-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 129487434

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane?
The IUPAC name of 2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane (CID 131912704) is 2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane.
What is the SMILES notation for 2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane?
The canonical SMILES for 2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane is COc1ccc(OCc2nc(C3CCCCCN3C)n[nH]2)cc1.
What is the InChIKey of 2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane?
The InChIKey is UTAKQSZYHPNFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-21-11-5-3-4-6-15(21)17-18-16(19-20-17)12-23-14-9-7-13(22-2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane?
2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane has a molecular weight of 316.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-1-methylazepane is sourced from PubChem (CID 131912704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).