[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C21H22N6O4 — CID 70690088

IUPAC[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1-n1nnc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H22N6O4/c1-15-20(26(23-22-15)18-5-3-4-6-19(18)31-2)21(28)25-13-11-24(12-14-25)16-7-9-17(10-8-16)27(29)30/h3-10H,11-14H2,1-2H3
InChIKeyWFDZDASIFCHUKD-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.45
Rot. Bonds5

About [3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 70690088) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID70690088
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1-n1nnc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H22N6O4/c1-15-20(26(23-22-15)18-5-3-4-6-19(18)31-2)21(28)25-13-11-24(12-14-25)16-7-9-17(10-8-16)27(29)30/h3-10H,11-14H2,1-2H3
InChIKeyWFDZDASIFCHUKD-UHFFFAOYSA-N
XLogP2.45
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 70690088) is [3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is COc1ccccc1-n1nnc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is WFDZDASIFCHUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-15-20(26(23-22-15)18-5-3-4-6-19(18)31-2)21(28)25-13-11-24(12-14-25)16-7-9-17(10-8-16)27(29)30/h3-10H,11-14H2,1-2H3.
What are the key properties of [3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?
[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 422.45 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 70690088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).