1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine

C16H19N7O3S — CID 171908447

IUPAC1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine
SMILESCOc1ccc(-c2cn[nH]c2)cc1S(=O)(=O)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C16H19N7O3S/c1-26-14-3-2-12(13-9-18-19-10-13)8-15(14)27(24,25)23-6-4-22(5-7-23)16-17-11-20-21-16/h2-3,8-11H,4-7H2,1H3,(H,18,19)(H,17,20,21)
InChIKeyQAXYANBFXHDFEV-UHFFFAOYSA-N
MW389.44 g/mol
LogP0.71
Rot. Bonds5

About 1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine

1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine (PubChem CID 171908447) has the molecular formula C16H19N7O3S and a molecular weight of 389.44 g/mol. Its IUPAC name is 1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine.

Molecular Properties

Compound Name1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine
PubChem CID171908447
Molecular FormulaC16H19N7O3S
Molecular Weight389.44 g/mol
Exact Mass389.13
IUPAC Name1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine
SMILESCOc1ccc(-c2cn[nH]c2)cc1S(=O)(=O)N1CCN(c2ncn[nH]2)CC1
InChIInChI=1S/C16H19N7O3S/c1-26-14-3-2-12(13-9-18-19-10-13)8-15(14)27(24,25)23-6-4-22(5-7-23)16-17-11-20-21-16/h2-3,8-11H,4-7H2,1H3,(H,18,19)(H,17,20,21)
InChIKeyQAXYANBFXHDFEV-UHFFFAOYSA-N
XLogP0.71
TPSA120.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-1H-pyridazin-6-one
CID 53054083
1-(2-chlorophenyl)sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine
CID 138018003
5-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-4-methoxyphenyl]-2-methyl-1,3-oxazole
CID 20959028
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazine
CID 90507124
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-(4-methylphenyl)pyridazine
CID 42110751
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
4-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122341906
4-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrrol-1-ylpyrimidine
CID 122342145
4-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine
CID 108781297
2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 53098024
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
1-(2,5-dimethoxyphenyl)sulfonyl-4-(3-methoxyphenyl)piperazine
CID 3853607

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine?
The IUPAC name of 1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine (CID 171908447) is 1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine.
What is the SMILES notation for 1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine?
The canonical SMILES for 1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine is COc1ccc(-c2cn[nH]c2)cc1S(=O)(=O)N1CCN(c2ncn[nH]2)CC1.
What is the InChIKey of 1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine?
The InChIKey is QAXYANBFXHDFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O3S/c1-26-14-3-2-12(13-9-18-19-10-13)8-15(14)27(24,25)23-6-4-22(5-7-23)16-17-11-20-21-16/h2-3,8-11H,4-7H2,1H3,(H,18,19)(H,17,20,21).
What are the key properties of 1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine?
1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine has a molecular weight of 389.44 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(1H-pyrazol-4-yl)phenyl]sulfonyl-4-(1H-1,2,4-triazol-5-yl)piperazine is sourced from PubChem (CID 171908447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).