[4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-naphthalen-1-ylphenyl]urea

C28H26N6O4S — CID 122195476

IUPAC[4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-naphthalen-1-ylphenyl]urea
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3ccc(NC(N)=O)c(-c4cccc5ccccc45)c3)nn2)c1
InChIInChI=1S/C28H26N6O4S/c1-3-39(36,37)20-12-14-26(38-2)25(16-20)30-27-17-34(33-32-27)19-11-13-24(31-28(29)35)23(15-19)22-10-6-8-18-7-4-5-9-21(18)22/h4-17,30H,3H2,1-2H3,(H3,29,31,35)
InChIKeyFYRQMZXGASEEOK-UHFFFAOYSA-N
MW542.62 g/mol
LogP5.12
Rot. Bonds8

About [4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-naphthalen-1-ylphenyl]urea

[4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-naphthalen-1-ylphenyl]urea (PubChem CID 122195476) has the molecular formula C28H26N6O4S and a molecular weight of 542.62 g/mol. Its IUPAC name is [4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-naphthalen-1-ylphenyl]urea.

Molecular Properties

Compound Name[4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-naphthalen-1-ylphenyl]urea
PubChem CID122195476
Molecular FormulaC28H26N6O4S
Molecular Weight542.62 g/mol
Exact Mass542.17
IUPAC Name[4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-naphthalen-1-ylphenyl]urea
SMILESCCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3ccc(NC(N)=O)c(-c4cccc5ccccc45)c3)nn2)c1
InChIInChI=1S/C28H26N6O4S/c1-3-39(36,37)20-12-14-26(38-2)25(16-20)30-27-17-34(33-32-27)19-11-13-24(31-28(29)35)23(15-19)22-10-6-8-18-7-4-5-9-21(18)22/h4-17,30H,3H2,1-2H3,(H3,29,31,35)
InChIKeyFYRQMZXGASEEOK-UHFFFAOYSA-N
XLogP5.12
TPSA141.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-naphthalen-1-ylphenyl]urea?
The IUPAC name of [4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-naphthalen-1-ylphenyl]urea (CID 122195476) is [4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-naphthalen-1-ylphenyl]urea.
What is the SMILES notation for [4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-naphthalen-1-ylphenyl]urea?
The canonical SMILES for [4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-naphthalen-1-ylphenyl]urea is CCS(=O)(=O)c1ccc(OC)c(Nc2cn(-c3ccc(NC(N)=O)c(-c4cccc5ccccc45)c3)nn2)c1.
What is the InChIKey of [4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-naphthalen-1-ylphenyl]urea?
The InChIKey is FYRQMZXGASEEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4S/c1-3-39(36,37)20-12-14-26(38-2)25(16-20)30-27-17-34(33-32-27)19-11-13-24(31-28(29)35)23(15-19)22-10-6-8-18-7-4-5-9-21(18)22/h4-17,30H,3H2,1-2H3,(H3,29,31,35).
What are the key properties of [4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-naphthalen-1-ylphenyl]urea?
[4-[4-(5-ethylsulfonyl-2-methoxyanilino)triazol-1-yl]-2-naphthalen-1-ylphenyl]urea has a molecular weight of 542.62 g/mol, XLogP of 5.12, 8 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-naphthalen-1-ylphenyl]urea is sourced from PubChem (CID 122195476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).