(2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone

C22H21ClN6O3 — CID 21450903

IUPAC(2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
SMILESC#CCNCc1nnc(CN(C)C)n1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C22H21ClN6O3/c1-4-11-24-13-20-25-26-21(14-27(2)3)28(20)19-10-9-15(29(31)32)12-17(19)22(30)16-7-5-6-8-18(16)23/h1,5-10,12,24H,11,13-14H2,2-3H3
InChIKeyPZTLFTDYYGJOAG-UHFFFAOYSA-N
MW452.90 g/mol
LogP2.84
Rot. Bonds9

About (2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone

(2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone (PubChem CID 21450903) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
PubChem CID21450903
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name(2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
SMILESC#CCNCc1nnc(CN(C)C)n1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C22H21ClN6O3/c1-4-11-24-13-20-25-26-21(14-27(2)3)28(20)19-10-9-15(29(31)32)12-17(19)22(30)16-7-5-6-8-18(16)23/h1,5-10,12,24H,11,13-14H2,2-3H3
InChIKeyPZTLFTDYYGJOAG-UHFFFAOYSA-N
XLogP2.84
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_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-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
CID 21450960
N-[2-(2-chlorobenzoyl)-4-nitrophenyl]-2-(dimethylamino)acetamide
CID 18870864
(2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone
CID 21488611
2-[[4-[2-(3-chlorobenzoyl)-4-nitrophenyl]-5-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
CID 21494754
(E)-but-2-enedioic acid;(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone
CID 5282422
N-(2-chloro-4-nitrophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908576
N-[[1-(2-chloro-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
CID 62762606
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-1,2,4-triazole-3-carboxamide
CID 12831738
(2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone
CID 155934685
N-[(3-nitrophenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79270880

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone?
The IUPAC name of (2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone (CID 21450903) is (2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone is C#CCNCc1nnc(CN(C)C)n1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone?
The InChIKey is PZTLFTDYYGJOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O3/c1-4-11-24-13-20-25-26-21(14-27(2)3)28(20)19-10-9-15(29(31)32)12-17(19)22(30)16-7-5-6-8-18(16)23/h1,5-10,12,24H,11,13-14H2,2-3H3.
What are the key properties of (2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone?
(2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone has a molecular weight of 452.90 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone is sourced from PubChem (CID 21450903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).