(2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C17H15ClN8O3 — CID 90626618

IUPAC(2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C17H15ClN8O3/c18-14-7-12(26(28)29)1-2-13(14)17(27)24-5-3-23(4-6-24)15-8-16(21-10-20-15)25-11-19-9-22-25/h1-2,7-11H,3-6H2
InChIKeyCRTZRSYNKQBPSA-UHFFFAOYSA-N
MW414.81 g/mol
LogP1.58
Rot. Bonds4

About (2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

(2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 90626618) has the molecular formula C17H15ClN8O3 and a molecular weight of 414.81 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID90626618
Molecular FormulaC17H15ClN8O3
Molecular Weight414.81 g/mol
Exact Mass414.10
IUPAC Name(2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C17H15ClN8O3/c18-14-7-12(26(28)29)1-2-13(14)17(27)24-5-3-23(4-6-24)15-8-16(21-10-20-15)25-11-19-9-22-25/h1-2,7-11H,3-6H2
InChIKeyCRTZRSYNKQBPSA-UHFFFAOYSA-N
XLogP1.58
TPSA123.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(4-chloro-3-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626595
(2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626449
(2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516601
(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419
(2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121034170
N-(2-methyl-4-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600295
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
N-(4-chloro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600453
[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 122344980
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626483
(2-chloro-4-nitrophenyl)-[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 41233115
1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626672

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 90626618) is (2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(c2cc(-n3cncn3)ncn2)CC1.
What is the InChIKey of (2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is CRTZRSYNKQBPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN8O3/c18-14-7-12(26(28)29)1-2-13(14)17(27)24-5-3-23(4-6-24)15-8-16(21-10-20-15)25-11-19-9-22-25/h1-2,7-11H,3-6H2.
What are the key properties of (2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 414.81 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 90626618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).