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

C22H26N6O2S — CID 46630044

IUPAC2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCOc1ccccc1-c1nnc(SC(C)C(=O)N2CCN(c3ccccc3)CC2)n1N
InChIInChI=1S/C22H26N6O2S/c1-16(21(29)27-14-12-26(13-15-27)17-8-4-3-5-9-17)31-22-25-24-20(28(22)23)18-10-6-7-11-19(18)30-2/h3-11,16H,12-15,23H2,1-2H3
InChIKeyTZHYKITUHQJWSR-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.50
Rot. Bonds6

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

2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 46630044) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID46630044
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCOc1ccccc1-c1nnc(SC(C)C(=O)N2CCN(c3ccccc3)CC2)n1N
InChIInChI=1S/C22H26N6O2S/c1-16(21(29)27-14-12-26(13-15-27)17-8-4-3-5-9-17)31-22-25-24-20(28(22)23)18-10-6-7-11-19(18)30-2/h3-11,16H,12-15,23H2,1-2H3
InChIKeyTZHYKITUHQJWSR-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

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

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Related Compounds

2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46619643
(2S)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41061712
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 51234667
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7879532
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 78819723
2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 55422790
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 18777727
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]propanamide
CID 55418260
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 7759872
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 78819703
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 24647637
1-(4-phenylpiperazin-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 46616774

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 46630044) is 2-[[4-amino-5-(2-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one is COc1ccccc1-c1nnc(SC(C)C(=O)N2CCN(c3ccccc3)CC2)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is TZHYKITUHQJWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-16(21(29)27-14-12-26(13-15-27)17-8-4-3-5-9-17)31-22-25-24-20(28(22)23)18-10-6-7-11-19(18)30-2/h3-11,16H,12-15,23H2,1-2H3.
What are the key properties of 2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
2-[[4-amino-5-(2-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-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 46630044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).