[4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone

C19H18N6O3 — CID 26781797

IUPAC[4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H18N6O3/c26-19(15-1-3-17(4-2-15)24-14-20-13-21-24)23-11-9-22(10-12-23)16-5-7-18(8-6-16)25(27)28/h1-8,13-14H,9-12H2
InChIKeyRFIKRUAEEKPQRJ-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.14
Rot. Bonds4

About [4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone

[4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 26781797) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is [4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID26781797
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name[4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H18N6O3/c26-19(15-1-3-17(4-2-15)24-14-20-13-21-24)23-11-9-22(10-12-23)16-5-7-18(8-6-16)25(27)28/h1-8,13-14H,9-12H2
InChIKeyRFIKRUAEEKPQRJ-UHFFFAOYSA-N
XLogP2.14
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
1,4-bis[4-(1,2,4-triazol-1-yl)phenyl]piperazine
CID 141429794
[4-(4-fluorophenoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 16568601
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834
N-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 42087275
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid
CID 4740905
(4-butoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4032993
[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2890000

Frequently Asked Questions

What is the IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 26781797) is [4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone is O=C(c1ccc(-n2cncn2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is RFIKRUAEEKPQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c26-19(15-1-3-17(4-2-15)24-14-20-13-21-24)23-11-9-22(10-12-23)16-5-7-18(8-6-16)25(27)28/h1-8,13-14H,9-12H2.
What are the key properties of [4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
[4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 378.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 26781797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).