4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol

C21H21N5O4S — CID 137028533

IUPAC4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3ccc(O)c(-c4cc[nH]c4)c3)nn2)c1
InChIInChI=1S/C21H21N5O4S/c1-3-31(28,29)16-5-7-20(30-2)18(11-16)23-21-13-26(25-24-21)15-4-6-19(27)17(10-15)14-8-9-22-12-14/h4-13,22-23,27H,3H2,1-2H3
InChIKeyZXGGCVUGFURVIA-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.51
Rot. Bonds7

About 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol

4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol (PubChem CID 137028533) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol.

Molecular Properties

Compound Name4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol
PubChem CID137028533
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3ccc(O)c(-c4cc[nH]c4)c3)nn2)c1
InChIInChI=1S/C21H21N5O4S/c1-3-31(28,29)16-5-7-20(30-2)18(11-16)23-21-13-26(25-24-21)15-4-6-19(27)17(10-15)14-8-9-22-12-14/h4-13,22-23,27H,3H2,1-2H3
InChIKeyZXGGCVUGFURVIA-UHFFFAOYSA-N
XLogP3.51
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(5-Ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-2-ylphenol
CID 137028534
4-[4-(5-Ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-pyridin-3-ylphenol
CID 122195479
N-(5-ethylsulfonyl-2-methoxyphenyl)-1-(3-pyridin-3-ylphenyl)triazol-4-amine
CID 122195480
N-(5-ethylsulfonyl-2-methoxyphenyl)-1-(3-pyridin-2-ylphenyl)triazol-4-amine
CID 122195481

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol?
The IUPAC name of 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol (CID 137028533) is 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol.
What is the SMILES notation for 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol?
The canonical SMILES for 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol is CCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3ccc(O)c(-c4cc[nH]c4)c3)nn2)c1.
What is the InChIKey of 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol?
The InChIKey is ZXGGCVUGFURVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-3-31(28,29)16-5-7-20(30-2)18(11-16)23-21-13-26(25-24-21)15-4-6-19(27)17(10-15)14-8-9-22-12-14/h4-13,22-23,27H,3H2,1-2H3.
What are the key properties of 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol?
4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol has a molecular weight of 439.50 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-(1H-pyrrol-3-yl)phenol is sourced from PubChem (CID 137028533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).