[2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone

C20H20ClN5O — CID 166298561

IUPAC[2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cc2ncn[nH]2)cc1)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C20H20ClN5O/c21-17-3-1-2-16(11-17)18-12-22-8-9-26(18)20(27)15-6-4-14(5-7-15)10-19-23-13-24-25-19/h1-7,11,13,18,22H,8-10,12H2,(H,23,24,25)
InChIKeyDLMLDISKBJMAKY-UHFFFAOYSA-N
MW381.87 g/mol
LogP2.84
Rot. Bonds4

About [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone

[2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone (PubChem CID 166298561) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone
PubChem CID166298561
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name[2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cc2ncn[nH]2)cc1)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C20H20ClN5O/c21-17-3-1-2-16(11-17)18-12-22-8-9-26(18)20(27)15-6-4-14(5-7-15)10-19-23-13-24-25-19/h1-7,11,13,18,22H,8-10,12H2,(H,23,24,25)
InChIKeyDLMLDISKBJMAKY-UHFFFAOYSA-N
XLogP2.84
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone with MolForge

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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-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]propan-1-one
CID 120802746
[2-(3-chlorophenyl)piperazin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone;hydrochloride
CID 120802735
[2-(3-chlorophenyl)piperazin-1-yl]-(5-chloro-2-pyridinyl)methanone
CID 120802965
[2-(3-chlorophenyl)piperazin-1-yl]-(4-methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 120801878
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120803593
[2-(3-chlorophenyl)piperazin-1-yl]-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methanone
CID 120803399
4-[[[2-(3-chlorophenyl)piperazine-1-carbonyl]amino]methyl]benzoic acid;hydrochloride
CID 134584435
[2-(3-chlorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 120801994
[2-(3-chlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone;hydrochloride
CID 120803370
[2-(3-chlorophenyl)piperazin-1-yl]-pyrazin-2-ylmethanone;dihydrochloride
CID 120802029
[2-(3-chlorophenyl)piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 120802842

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone?
The IUPAC name of [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone (CID 166298561) is [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone.
What is the SMILES notation for [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone?
The canonical SMILES for [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone is O=C(c1ccc(Cc2ncn[nH]2)cc1)N1CCNCC1c1cccc(Cl)c1.
What is the InChIKey of [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone?
The InChIKey is DLMLDISKBJMAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c21-17-3-1-2-16(11-17)18-12-22-8-9-26(18)20(27)15-6-4-14(5-7-15)10-19-23-13-24-25-19/h1-7,11,13,18,22H,8-10,12H2,(H,23,24,25).
What are the key properties of [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone?
[2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone has a molecular weight of 381.87 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chlorophenyl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)phenyl]methanone is sourced from PubChem (CID 166298561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).