1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone

C22H21ClN6O4 — CID 70681681

IUPAC1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-n1nnc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C22H21ClN6O4/c1-14-21(28(25-24-14)19-6-4-3-5-17(19)15(2)30)22(31)27-11-9-26(10-12-27)20-8-7-16(29(32)33)13-18(20)23/h3-8,13H,9-12H2,1-2H3
InChIKeyGMLMNFVDNQURFT-UHFFFAOYSA-N
MW468.90 g/mol
LogP3.30
Rot. Bonds5

About 1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone

1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone (PubChem CID 70681681) has the molecular formula C22H21ClN6O4 and a molecular weight of 468.90 g/mol. Its IUPAC name is 1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone
PubChem CID70681681
Molecular FormulaC22H21ClN6O4
Molecular Weight468.90 g/mol
Exact Mass468.13
IUPAC Name1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-n1nnc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C22H21ClN6O4/c1-14-21(28(25-24-14)19-6-4-3-5-17(19)15(2)30)22(31)27-11-9-26(10-12-27)20-8-7-16(29(32)33)13-18(20)23/h3-8,13H,9-12H2,1-2H3
InChIKeyGMLMNFVDNQURFT-UHFFFAOYSA-N
XLogP3.30
TPSA114.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.90
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone (CID 70681681) is 1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone is CC(=O)c1ccccc1-n1nnc(C)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone?
The InChIKey is GMLMNFVDNQURFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O4/c1-14-21(28(25-24-14)19-6-4-3-5-17(19)15(2)30)22(31)27-11-9-26(10-12-27)20-8-7-16(29(32)33)13-18(20)23/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone?
1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone has a molecular weight of 468.90 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-4-methyltriazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 70681681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).