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

C21H22ClN5O4 — CID 21450960

IUPAC(2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
SMILESCCC(c1nnc(CO)n1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl)N(C)C
InChIInChI=1S/C21H22ClN5O4/c1-4-17(25(2)3)21-24-23-19(12-28)26(21)18-10-9-13(27(30)31)11-15(18)20(29)14-7-5-6-8-16(14)22/h5-11,17,28H,4,12H2,1-3H3
InChIKeyLUIDHPDSHXARPC-UHFFFAOYSA-N
MW443.89 g/mol
LogP3.56
Rot. Bonds8

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

(2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone (PubChem CID 21450960) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
PubChem CID21450960
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Name(2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
SMILESCCC(c1nnc(CO)n1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl)N(C)C
InChIInChI=1S/C21H22ClN5O4/c1-4-17(25(2)3)21-24-23-19(12-28)26(21)18-10-9-13(27(30)31)11-15(18)20(29)14-7-5-6-8-16(14)22/h5-11,17,28H,4,12H2,1-3H3
InChIKeyLUIDHPDSHXARPC-UHFFFAOYSA-N
XLogP3.56
TPSA114.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 53.56
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-[2-(dimethylamino)ethyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
CID 21494780
(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
[5-chloro-2-[3-[2-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]phenyl]-(2-fluorophenyl)methanone
CID 21494762
(2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone
CID 21488611
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
N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
CID 4526092
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methoxy-5-nitrobenzamide
CID 25480247
N-(4-chloro-3-nitrophenyl)-2-[[5-[(1R)-1-(dimethylamino)propyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2088565
2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
CID 21494754

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone?
The IUPAC name of (2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone (CID 21450960) is (2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone is CCC(c1nnc(CO)n1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl)N(C)C.
What is the InChIKey of (2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone?
The InChIKey is LUIDHPDSHXARPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-4-17(25(2)3)21-24-23-19(12-28)26(21)18-10-9-13(27(30)31)11-15(18)20(29)14-7-5-6-8-16(14)22/h5-11,17,28H,4,12H2,1-3H3.
What are the key properties of (2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone?
(2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone has a molecular weight of 443.89 g/mol, XLogP of 3.56, 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-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone is sourced from PubChem (CID 21450960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).