4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one

C19H20ClN5O — CID 58732894

IUPAC4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1ncn(-c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)c1=O
InChIInChI=1S/C19H20ClN5O/c1-22-19(26)25(14-21-22)18-8-6-17(7-9-18)24-12-10-23(11-13-24)16-4-2-15(20)3-5-16/h2-9,14H,10-13H2,1H3
InChIKeyXDPLRAIWMFNXIU-UHFFFAOYSA-N
MW369.86 g/mol
LogP2.55
Rot. Bonds3

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

4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 58732894) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one
PubChem CID58732894
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1ncn(-c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)c1=O
InChIInChI=1S/C19H20ClN5O/c1-22-19(26)25(14-21-22)18-8-6-17(7-9-18)24-12-10-23(11-13-24)16-4-2-15(20)3-5-16/h2-9,14H,10-13H2,1H3
InChIKeyXDPLRAIWMFNXIU-UHFFFAOYSA-N
XLogP2.55
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

CID 178109035
CID 178109035
2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 68573802
2-methyl-4-[4-(triazol-2-ylmethyl)phenyl]-1,2,4-triazol-3-one
CID 18713658
4-(4-chlorophenyl)-2-(trichloromethylsulfanyl)-1,2,4-triazol-3-one
CID 12803475
4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-tert-butyl-1,2,4-triazol-3-one
CID 150404933
5-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-amine
CID 43554219
(3-tert-butyl-1-methylpyrazol-5-yl)-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 95754590
2-[(2S,3R)-3-aminobutan-2-yl]-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
CID 57002993
(4-bromo-1-methylpyrazol-5-yl)-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 95754580
5-[4-(4-chlorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 53000984
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-(2-methylsulfanyloxyethyl)-1,2,4-triazol-3-one
CID 143249504
4-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-one
CID 137407513

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one (CID 58732894) is 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one is Cn1ncn(-c2ccc(N3CCN(c4ccc(Cl)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is XDPLRAIWMFNXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O/c1-22-19(26)25(14-21-22)18-8-6-17(7-9-18)24-12-10-23(11-13-24)16-4-2-15(20)3-5-16/h2-9,14H,10-13H2,1H3.
What are the key properties of 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one?
4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 369.86 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 58732894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).