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

C20H20ClN5O — CID 70753335

IUPAC[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2ncn[nH]2)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20ClN5O/c21-18-7-1-15(2-8-18)13-25-9-11-26(12-10-25)20(27)17-5-3-16(4-6-17)19-22-14-23-24-19/h1-8,14H,9-13H2,(H,22,23,24)
InChIKeyKBVFMOBHNACCEZ-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.08
Rot. Bonds4

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

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (PubChem CID 70753335) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
PubChem CID70753335
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1ccc(-c2ncn[nH]2)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20ClN5O/c21-18-7-1-15(2-8-18)13-25-9-11-26(12-10-25)20(27)17-5-3-16(4-6-17)19-22-14-23-24-19/h1-8,14H,9-13H2,(H,22,23,24)
InChIKeyKBVFMOBHNACCEZ-UHFFFAOYSA-N
XLogP3.08
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone (CID 70753335) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is O=C(c1ccc(-c2ncn[nH]2)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The InChIKey is KBVFMOBHNACCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c21-18-7-1-15(2-8-18)13-25-9-11-26(12-10-25)20(27)17-5-3-16(4-6-17)19-22-14-23-24-19/h1-8,14H,9-13H2,(H,22,23,24).
What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone has a molecular weight of 381.87 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 70753335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).