[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone

C22H20Cl3N5O2 — CID 71603751

IUPAC[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H20Cl3N5O2/c1-22(2)12-28(20(31)14-6-7-17(24)18(25)10-14)8-9-29(22)21(32)19-26-13-30(27-19)16-5-3-4-15(23)11-16/h3-7,10-11,13H,8-9,12H2,1-2H3
InChIKeyPFCVFZVJCXCQMH-UHFFFAOYSA-N
MW492.79 g/mol
LogP4.60
Rot. Bonds3

About [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone

[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 71603751) has the molecular formula C22H20Cl3N5O2 and a molecular weight of 492.79 g/mol. Its IUPAC name is [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone
PubChem CID71603751
Molecular FormulaC22H20Cl3N5O2
Molecular Weight492.79 g/mol
Exact Mass491.07
IUPAC Name[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone
SMILESCC1(C)CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1
InChIInChI=1S/C22H20Cl3N5O2/c1-22(2)12-28(20(31)14-6-7-17(24)18(25)10-14)8-9-29(22)21(32)19-26-13-30(27-19)16-5-3-4-15(23)11-16/h3-7,10-11,13H,8-9,12H2,1-2H3
InChIKeyPFCVFZVJCXCQMH-UHFFFAOYSA-N
XLogP4.60
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.79
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone (CID 71603751) is [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone is CC1(C)CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1ncn(-c2cccc(Cl)c2)n1.
What is the InChIKey of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone?
The InChIKey is PFCVFZVJCXCQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N5O2/c1-22(2)12-28(20(31)14-6-7-17(24)18(25)10-14)8-9-29(22)21(32)19-26-13-30(27-19)16-5-3-4-15(23)11-16/h3-7,10-11,13H,8-9,12H2,1-2H3.
What are the key properties of [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone?
[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 492.79 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 71603751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).