1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one

C15H18ClN5O — CID 120738786

IUPAC1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one
SMILESO=C(CCc1ncn[nH]1)N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C15H18ClN5O/c16-12-4-2-1-3-11(12)13-9-17-7-8-21(13)15(22)6-5-14-18-10-19-20-14/h1-4,10,13,17H,5-9H2,(H,18,19,20)
InChIKeyUYEQWVSRFOLXET-UHFFFAOYSA-N
MW319.80 g/mol
LogP1.56
Rot. Bonds4

About 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one

1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one (PubChem CID 120738786) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one
PubChem CID120738786
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one
SMILESO=C(CCc1ncn[nH]1)N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C15H18ClN5O/c16-12-4-2-1-3-11(12)13-9-17-7-8-21(13)15(22)6-5-14-18-10-19-20-14/h1-4,10,13,17H,5-9H2,(H,18,19,20)
InChIKeyUYEQWVSRFOLXET-UHFFFAOYSA-N
XLogP1.56
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one
CID 120803387
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 120738339
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120739374
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(2,5-difluorophenyl)propan-1-one;hydrochloride
CID 120739331
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride
CID 120738581
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 120739364
1-[2-(2-chlorophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 120739229
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-ethoxypropan-1-one
CID 120738227
1-[2-(2-chlorophenyl)piperazin-1-yl]-5-methoxypentan-1-one
CID 120739566
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-ethoxypropan-1-one;hydrochloride
CID 120738226
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride
CID 120739649
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 120738527

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
The IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one (CID 120738786) is 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
The canonical SMILES for 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one is O=C(CCc1ncn[nH]1)N1CCNCC1c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
The InChIKey is UYEQWVSRFOLXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O/c16-12-4-2-1-3-11(12)13-9-17-7-8-21(13)15(22)6-5-14-18-10-19-20-14/h1-4,10,13,17H,5-9H2,(H,18,19,20).
What are the key properties of 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one?
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one has a molecular weight of 319.80 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one is sourced from PubChem (CID 120738786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).