2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one

C22H26N6O2S — CID 46619643

IUPAC2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)N3CCN(c4ccccc4)CC3)n2N)cc1
InChIInChI=1S/C22H26N6O2S/c1-16(21(29)27-14-12-26(13-15-27)18-6-4-3-5-7-18)31-22-25-24-20(28(22)23)17-8-10-19(30-2)11-9-17/h3-11,16H,12-15,23H2,1-2H3
InChIKeyQTAUILQRHBFWLZ-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.50
Rot. Bonds6

About 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 46619643) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID46619643
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)N3CCN(c4ccccc4)CC3)n2N)cc1
InChIInChI=1S/C22H26N6O2S/c1-16(21(29)27-14-12-26(13-15-27)18-6-4-3-5-7-18)31-22-25-24-20(28(22)23)17-8-10-19(30-2)11-9-17/h3-11,16H,12-15,23H2,1-2H3
InChIKeyQTAUILQRHBFWLZ-UHFFFAOYSA-N
XLogP2.50
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 46619643) is 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one is COc1ccc(-c2nnc(SC(C)C(=O)N3CCN(c4ccccc4)CC3)n2N)cc1.
What is the InChIKey of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is QTAUILQRHBFWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-16(21(29)27-14-12-26(13-15-27)18-6-4-3-5-7-18)31-22-25-24-20(28(22)23)17-8-10-19(30-2)11-9-17/h3-11,16H,12-15,23H2,1-2H3.
What are the key properties of 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 438.56 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 46619643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).