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

C22H24N6O5 — CID 70696404

IUPAC[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2c(C)nnn2-c2ccccc2OC)CC1
InChIInChI=1S/C22H24N6O5/c1-15-21(27(24-23-15)18-6-4-5-7-19(18)32-2)22(29)26-12-10-25(11-13-26)17-9-8-16(28(30)31)14-20(17)33-3/h4-9,14H,10-13H2,1-3H3
InChIKeyKBRZPUHXKFJKKU-UHFFFAOYSA-N
MW452.47 g/mol
LogP2.46
Rot. Bonds6

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

[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 70696404) has the molecular formula C22H24N6O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is [4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
PubChem CID70696404
Molecular FormulaC22H24N6O5
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCOc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2c(C)nnn2-c2ccccc2OC)CC1
InChIInChI=1S/C22H24N6O5/c1-15-21(27(24-23-15)18-6-4-5-7-19(18)32-2)22(29)26-12-10-25(11-13-26)17-9-8-16(28(30)31)14-20(17)33-3/h4-9,14H,10-13H2,1-3H3
InChIKeyKBRZPUHXKFJKKU-UHFFFAOYSA-N
XLogP2.46
TPSA115.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of [4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone (CID 70696404) is [4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone is COc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2c(C)nnn2-c2ccccc2OC)CC1.
What is the InChIKey of [4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is KBRZPUHXKFJKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5/c1-15-21(27(24-23-15)18-6-4-5-7-19(18)32-2)22(29)26-12-10-25(11-13-26)17-9-8-16(28(30)31)14-20(17)33-3/h4-9,14H,10-13H2,1-3H3.
What are the key properties of [4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone?
[4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 452.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-4-nitrophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 70696404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).