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

C17H13ClN4O3 — CID 21488611

IUPAC(2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone
SMILESCCc1nncn1-c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H13ClN4O3/c1-2-16-20-19-10-21(16)15-9-11(22(24)25)7-8-13(15)17(23)12-5-3-4-6-14(12)18/h3-10H,2H2,1H3
InChIKeyKMNKQZZQHSPZAX-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.62
Rot. Bonds5

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

(2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone (PubChem CID 21488611) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone
PubChem CID21488611
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC Name(2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone
SMILESCCc1nncn1-c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1Cl
InChIInChI=1S/C17H13ClN4O3/c1-2-16-20-19-10-21(16)15-9-11(22(24)25)7-8-13(15)17(23)12-5-3-4-6-14(12)18/h3-10H,2H2,1H3
InChIKeyKMNKQZZQHSPZAX-UHFFFAOYSA-N
XLogP3.62
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
(E)-but-2-enedioic acid;(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone
CID 5282422
N-[2-(2-chlorobenzoyl)-4-nitrophenyl]-2-(dimethylamino)acetamide
CID 18870864
(2-chlorophenyl)-[2-[3-[1-(dimethylamino)propyl]-5-(hydroxymethyl)-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
CID 21450960
(2-chlorophenyl)-[2-[3-[(dimethylamino)methyl]-5-[(prop-2-ynylamino)methyl]-1,2,4-triazol-4-yl]-5-nitrophenyl]methanone
CID 21450903
6-(2-chlorophenyl)-4,4-dimethyl-8-nitro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 20508560
(2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone
CID 21488592
N-but-1-en-2-yl-2-[1-(2-chlorophenyl)ethenyl]-5-nitroaniline
CID 177191169
(2-chlorophenyl)-[2-[(2,2-dimethyl-3-piperidin-1-yl-3-sulfanylidenepropyl)amino]-5-nitrophenyl]methanone
CID 155934685
[4-(2-chloro-4-nitrobenzoyl)-1,3-dimethylpyrazol-5-yl] 2-chloro-4-nitrobenzoate
CID 12912162
2-[2-(2-chlorobenzoyl)-4-nitroanilino]ethyl 2,3-dimethylbutanoate
CID 130356545

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone?
The IUPAC name of (2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone (CID 21488611) is (2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone is CCc1nncn1-c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone?
The InChIKey is KMNKQZZQHSPZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c1-2-16-20-19-10-21(16)15-9-11(22(24)25)7-8-13(15)17(23)12-5-3-4-6-14(12)18/h3-10H,2H2,1H3.
What are the key properties of (2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone?
(2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone has a molecular weight of 356.77 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[2-(3-ethyl-1,2,4-triazol-4-yl)-4-nitrophenyl]methanone is sourced from PubChem (CID 21488611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).