(2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone

C20H20ClN5O4 — CID 21494780

IUPAC(2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
SMILESCN(C)CCc1nnc(CO)n1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C20H20ClN5O4/c1-24(2)10-9-18-22-23-19(12-27)25(18)17-8-7-13(26(29)30)11-15(17)20(28)14-5-3-4-6-16(14)21/h3-8,11,27H,9-10,12H2,1-2H3
InChIKeyHMZPQPOSIMUAQL-UHFFFAOYSA-N
MW429.86 g/mol
LogP2.66
Rot. Bonds8

About (2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone

(2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone (PubChem CID 21494780) has the molecular formula C20H20ClN5O4 and a molecular weight of 429.86 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
PubChem CID21494780
Molecular FormulaC20H20ClN5O4
Molecular Weight429.86 g/mol
Exact Mass429.12
IUPAC Name(2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
SMILESCN(C)CCc1nnc(CO)n1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C20H20ClN5O4/c1-24(2)10-9-18-22-23-19(12-27)25(18)17-8-7-13(26(29)30)11-15(17)20(28)14-5-3-4-6-16(14)21/h3-8,11,27H,9-10,12H2,1-2H3
InChIKeyHMZPQPOSIMUAQL-UHFFFAOYSA-N
XLogP2.66
TPSA114.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
CID 21450960
(2-chlorophenyl)-[2-[2-[(dimethylamino)methyl]-5-(hydroxymethyl)-4-methylimidazol-1-yl]-5-nitrophenyl]methanone
CID 21482343
(2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
CID 21450903
2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
CID 21494754
(2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone
CID 21488611
[5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone
CID 21494762
N-[2-(2-chlorobenzoyl)-4-nitrophenyl]-2-(dimethylamino)acetamide
CID 18870864
(E)-but-2-enedioic acid;(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone
CID 5282422
2-chloro-N-ethyl-N-methyl-5-nitrobenzamide
CID 43243488
(2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone
CID 155934685
(2-chlorophenyl)-[5-ethyl-2-[3-(hydroxymethyl)-5-methyl-1,2,4-triazol-4-yl]thiophen-3-yl]methanone
CID 19085173
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
CID 60747371

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone?
The IUPAC name of (2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone (CID 21494780) is (2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone is CN(C)CCc1nnc(CO)n1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone?
The InChIKey is HMZPQPOSIMUAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O4/c1-24(2)10-9-18-22-23-19(12-27)25(18)17-8-7-13(26(29)30)11-15(17)20(28)14-5-3-4-6-16(14)21/h3-8,11,27H,9-10,12H2,1-2H3.
What are the key properties of (2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone?
(2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone has a molecular weight of 429.86 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[2-[3-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone is sourced from PubChem (CID 21494780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).