4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

C17H20ClN5O2 — CID 70734986

IUPAC4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)CCc3nc(Cl)n[nH]3)CC2=O)cc1
InChIInChI=1S/C17H20ClN5O2/c1-12-2-4-13(5-3-12)10-22-8-9-23(11-16(22)25)15(24)7-6-14-19-17(18)21-20-14/h2-5H,6-11H2,1H3,(H,19,20,21)
InChIKeyUABZUXNRADJNFZ-UHFFFAOYSA-N
MW361.83 g/mol
LogP1.57
Rot. Bonds5

About 4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one (PubChem CID 70734986) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
PubChem CID70734986
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)CCc3nc(Cl)n[nH]3)CC2=O)cc1
InChIInChI=1S/C17H20ClN5O2/c1-12-2-4-13(5-3-12)10-22-8-9-23(11-16(22)25)15(24)7-6-14-19-17(18)21-20-14/h2-5H,6-11H2,1H3,(H,19,20,21)
InChIKeyUABZUXNRADJNFZ-UHFFFAOYSA-N
XLogP1.57
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one (CID 70734986) is 4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one is Cc1ccc(CN2CCN(C(=O)CCc3nc(Cl)n[nH]3)CC2=O)cc1.
What is the InChIKey of 4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one?
The InChIKey is UABZUXNRADJNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-12-2-4-13(5-3-12)10-22-8-9-23(11-16(22)25)15(24)7-6-14-19-17(18)21-20-14/h2-5H,6-11H2,1H3,(H,19,20,21).
What are the key properties of 4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one?
4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one has a molecular weight of 361.83 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-1-[(4-methylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 70734986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).