1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid

C20H31N5O4 — CID 154911901

IUPAC1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid
SMILESCCn1nc(COc2ccccc2OC)nc1C(C)N1CCN(C)CC1.O=CO
InChIInChI=1S/C19H29N5O2.CH2O2/c1-5-24-19(15(2)23-12-10-22(3)11-13-23)20-18(21-24)14-26-17-9-7-6-8-16(17)25-4;2-1-3/h6-9,15H,5,10-14H2,1-4H3;1H,(H,2,3)
InChIKeyHXUHJXSQIZHDNQ-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.89
Rot. Bonds7

About 1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid

1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid (PubChem CID 154911901) has the molecular formula C20H31N5O4 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid.

Molecular Properties

Compound Name1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid
PubChem CID154911901
Molecular FormulaC20H31N5O4
Molecular Weight405.50 g/mol
Exact Mass405.24
IUPAC Name1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid
SMILESCCn1nc(COc2ccccc2OC)nc1C(C)N1CCN(C)CC1.O=CO
InChIInChI=1S/C19H29N5O2.CH2O2/c1-5-24-19(15(2)23-12-10-22(3)11-13-23)20-18(21-24)14-26-17-9-7-6-8-16(17)25-4;2-1-3/h6-9,15H,5,10-14H2,1-4H3;1H,(H,2,3)
InChIKeyHXUHJXSQIZHDNQ-UHFFFAOYSA-N
XLogP1.89
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
CID 96571436
3-[[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]methyl]-2H-indazole
CID 131894910
2-(2-methoxyphenoxy)-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
CID 113074011
1-[1-[5-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine
CID 131921883
1-ethyl-4-hydroxy-3-[(R)-(2-methoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-6-methylpyridin-2-one
CID 54739341
5-[(2-methoxyphenoxy)methyl]-N-(4-methylpiperazin-1-yl)furan-2-carboxamide
CID 3542536
N-[(2S)-butan-2-yl]-2-[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 100830183
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 28839488
4-(1-bromoethyl)-1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 106838307
2-[1-[1-(2-methoxyphenyl)ethyl]piperidin-4-yl]acetic acid
CID 79606010
2-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-amine
CID 117257564
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 28551833

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid?
The IUPAC name of 1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid (CID 154911901) is 1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid.
What is the SMILES notation for 1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid?
The canonical SMILES for 1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid is CCn1nc(COc2ccccc2OC)nc1C(C)N1CCN(C)CC1.O=CO.
What is the InChIKey of 1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid?
The InChIKey is HXUHJXSQIZHDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2.CH2O2/c1-5-24-19(15(2)23-12-10-22(3)11-13-23)20-18(21-24)14-26-17-9-7-6-8-16(17)25-4;2-1-3/h6-9,15H,5,10-14H2,1-4H3;1H,(H,2,3).
What are the key properties of 1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid?
1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid has a molecular weight of 405.50 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]ethyl]-4-methylpiperazine;formic acid is sourced from PubChem (CID 154911901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).