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

C20H19ClN6O4 — CID 70688068

IUPAC[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-hydroxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCc1nnn(-c2ccccc2O)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C20H19ClN6O4/c1-13-19(26(23-22-13)17-4-2-3-5-18(17)28)20(29)25-10-8-24(9-11-25)16-7-6-14(27(30)31)12-15(16)21/h2-7,12,28H,8-11H2,1H3
InChIKeyHILADLWOTYEFMV-UHFFFAOYSA-N
MW442.86 g/mol
LogP2.81
Rot. Bonds4

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

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-hydroxyphenyl)-5-methyltriazol-4-yl]methanone (PubChem CID 70688068) has the molecular formula C20H19ClN6O4 and a molecular weight of 442.86 g/mol. Its IUPAC name is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-hydroxyphenyl)-5-methyltriazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-hydroxyphenyl)-5-methyltriazol-4-yl]methanone
PubChem CID70688068
Molecular FormulaC20H19ClN6O4
Molecular Weight442.86 g/mol
Exact Mass442.12
IUPAC Name[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-hydroxyphenyl)-5-methyltriazol-4-yl]methanone
SMILESCc1nnn(-c2ccccc2O)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C20H19ClN6O4/c1-13-19(26(23-22-13)17-4-2-3-5-18(17)28)20(29)25-10-8-24(9-11-25)16-7-6-14(27(30)31)12-15(16)21/h2-7,12,28H,8-11H2,1H3
InChIKeyHILADLWOTYEFMV-UHFFFAOYSA-N
XLogP2.81
TPSA117.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 52.81
H-Bond Donors ≤ 51
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 [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-hydroxyphenyl)-5-methyltriazol-4-yl]methanone?
The IUPAC name of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-hydroxyphenyl)-5-methyltriazol-4-yl]methanone (CID 70688068) is [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-hydroxyphenyl)-5-methyltriazol-4-yl]methanone.
What is the SMILES notation for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-hydroxyphenyl)-5-methyltriazol-4-yl]methanone?
The canonical SMILES for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-hydroxyphenyl)-5-methyltriazol-4-yl]methanone is Cc1nnn(-c2ccccc2O)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-hydroxyphenyl)-5-methyltriazol-4-yl]methanone?
The InChIKey is HILADLWOTYEFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O4/c1-13-19(26(23-22-13)17-4-2-3-5-18(17)28)20(29)25-10-8-24(9-11-25)16-7-6-14(27(30)31)12-15(16)21/h2-7,12,28H,8-11H2,1H3.
What are the key properties of [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-hydroxyphenyl)-5-methyltriazol-4-yl]methanone?
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-hydroxyphenyl)-5-methyltriazol-4-yl]methanone has a molecular weight of 442.86 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-[3-(2-hydroxyphenyl)-5-methyltriazol-4-yl]methanone is sourced from PubChem (CID 70688068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).