2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

C25H31ClN6O — CID 90370518

IUPAC2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1nc(-c2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C25H31ClN6O/c1-18(2)27-23(33)17-32-25(21-5-4-6-22(26)15-21)28-24(29-32)20-9-7-19(8-10-20)16-31-13-11-30(3)12-14-31/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,27,33)
InChIKeyQTOADMHSDDZIJU-UHFFFAOYSA-N
MW467.02 g/mol
LogP3.54
Rot. Bonds7

About 2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 90370518) has the molecular formula C25H31ClN6O and a molecular weight of 467.02 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID90370518
Molecular FormulaC25H31ClN6O
Molecular Weight467.02 g/mol
Exact Mass466.22
IUPAC Name2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1nc(-c2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C25H31ClN6O/c1-18(2)27-23(33)17-32-25(21-5-4-6-22(26)15-21)28-24(29-32)20-9-7-19(8-10-20)16-31-13-11-30(3)12-14-31/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,27,33)
InChIKeyQTOADMHSDDZIJU-UHFFFAOYSA-N
XLogP3.54
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 90370518) is 2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1nc(-c2ccc(CN3CCN(C)CC3)cc2)nc1-c1cccc(Cl)c1.
What is the InChIKey of 2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is QTOADMHSDDZIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O/c1-18(2)27-23(33)17-32-25(21-5-4-6-22(26)15-21)28-24(29-32)20-9-7-19(8-10-20)16-31-13-11-30(3)12-14-31/h4-10,15,18H,11-14,16-17H2,1-3H3,(H,27,33).
What are the key properties of 2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 467.02 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 90370518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).