[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone

C21H23N5O2 — CID 42692629

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ncn(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C21H23N5O2/c1-16-7-9-17(10-8-16)26-15-22-20(23-26)21(27)25-13-11-24(12-14-25)18-5-3-4-6-19(18)28-2/h3-10,15H,11-14H2,1-2H3
InChIKeyXTHULDWZDKAXSW-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.55
Rot. Bonds4

About [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone (PubChem CID 42692629) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone
PubChem CID42692629
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2ncn(-c3ccc(C)cc3)n2)CC1
InChIInChI=1S/C21H23N5O2/c1-16-7-9-17(10-8-16)26-15-22-20(23-26)21(27)25-13-11-24(12-14-25)18-5-3-4-6-19(18)28-2/h3-10,15H,11-14H2,1-2H3
InChIKeyXTHULDWZDKAXSW-UHFFFAOYSA-N
XLogP2.55
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone (CID 42692629) is [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone is COc1ccccc1N1CCN(C(=O)c2ncn(-c3ccc(C)cc3)n2)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone?
The InChIKey is XTHULDWZDKAXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-16-7-9-17(10-8-16)26-15-22-20(23-26)21(27)25-13-11-24(12-14-25)18-5-3-4-6-19(18)28-2/h3-10,15H,11-14H2,1-2H3.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone has a molecular weight of 377.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 42692629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).