[4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone

C19H17ClN6O3 — CID 24816819

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H17ClN6O3/c20-15-2-1-3-16(11-15)23-6-8-24(9-7-23)19(27)14-4-5-17(18(10-14)26(28)29)25-13-21-12-22-25/h1-5,10-13H,6-9H2
InChIKeyYBOQZPGGYWKXBW-UHFFFAOYSA-N
MW412.84 g/mol
LogP2.79
Rot. Bonds4

About [4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 24816819) has the molecular formula C19H17ClN6O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID24816819
Molecular FormulaC19H17ClN6O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H17ClN6O3/c20-15-2-1-3-16(11-15)23-6-8-24(9-7-23)19(27)14-4-5-17(18(10-14)26(28)29)25-13-21-12-22-25/h1-5,10-13H,6-9H2
InChIKeyYBOQZPGGYWKXBW-UHFFFAOYSA-N
XLogP2.79
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-(4-chlorophenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxamide
CID 1473795
N-(3-chlorophenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxamide
CID 3818974
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24687403
N-(2,5-difluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24687410
[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24818004
N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24818094
N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979122
N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979155
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979164
[4-(2-Fluorophenyl)sulfonylpiperazino]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24979214
3-nitro-N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 24979920
N-(5-chloro-2-fluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24980967

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 24816819) is [4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone is O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is YBOQZPGGYWKXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3/c20-15-2-1-3-16(11-15)23-6-8-24(9-7-23)19(27)14-4-5-17(18(10-14)26(28)29)25-13-21-12-22-25/h1-5,10-13H,6-9H2.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 412.84 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 24816819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).