1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one

C16H19Cl2N5O — CID 70738213

IUPAC1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCn1cnnc1CCC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H19Cl2N5O/c1-21-11-19-20-15(21)4-5-16(24)23-8-6-22(7-9-23)12-2-3-13(17)14(18)10-12/h2-3,10-11H,4-9H2,1H3
InChIKeyOCEMYARSEIDYNR-UHFFFAOYSA-N
MW368.27 g/mol
LogP2.40
Rot. Bonds4

About 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one

1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 70738213) has the molecular formula C16H19Cl2N5O and a molecular weight of 368.27 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID70738213
Molecular FormulaC16H19Cl2N5O
Molecular Weight368.27 g/mol
Exact Mass367.10
IUPAC Name1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCn1cnnc1CCC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H19Cl2N5O/c1-21-11-19-20-15(21)4-5-16(24)23-8-6-22(7-9-23)12-2-3-13(17)14(18)10-12/h2-3,10-11H,4-9H2,1H3
InChIKeyOCEMYARSEIDYNR-UHFFFAOYSA-N
XLogP2.40
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 4167422
1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 77096349
4-(3,4-dichlorophenyl)-N-ethylpiperazine-1-carboxamide
CID 3323200
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
CID 22337271
N-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-methylprop-2-enamide
CID 166406805
1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 143061636
1-(3,4-dichlorophenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
CID 5224013
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(4R)-3-methyl-1,3-thiazolidin-4-yl]methanone
CID 72857510
2-chloro-1-[4-(4-chloro-3-ethylphenyl)piperazin-1-yl]ethanone
CID 91465258
1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone
CID 142724024
(6S)-1,10-dimethyl-4-[3-(4-methyl-1,2,4-triazol-3-yl)propanoyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97121832

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (CID 70738213) is 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is Cn1cnnc1CCC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is OCEMYARSEIDYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N5O/c1-21-11-19-20-15(21)4-5-16(24)23-8-6-22(7-9-23)12-2-3-13(17)14(18)10-12/h2-3,10-11H,4-9H2,1H3.
What are the key properties of 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 368.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 70738213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).