4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine

C18H17ClN4O3S — CID 163403513

IUPAC4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1Cl)N1CCOCC1
InChIInChI=1S/C18H17ClN4O3S/c19-15-12-14(18-20-17(21-22-18)13-4-2-1-3-5-13)6-7-16(15)27(24,25)23-8-10-26-11-9-23/h1-7,12H,8-11H2,(H,20,21,22)
InChIKeyHECDMPRJEOBRJV-UHFFFAOYSA-N
MW404.88 g/mol
LogP2.81
Rot. Bonds4

About 4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine

4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine (PubChem CID 163403513) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine
PubChem CID163403513
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine
SMILESO=S(=O)(c1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1Cl)N1CCOCC1
InChIInChI=1S/C18H17ClN4O3S/c19-15-12-14(18-20-17(21-22-18)13-4-2-1-3-5-13)6-7-16(15)27(24,25)23-8-10-26-11-9-23/h1-7,12H,8-11H2,(H,20,21,22)
InChIKeyHECDMPRJEOBRJV-UHFFFAOYSA-N
XLogP2.81
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine?
The IUPAC name of 4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine (CID 163403513) is 4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine?
The canonical SMILES for 4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine is O=S(=O)(c1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1Cl)N1CCOCC1.
What is the InChIKey of 4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine?
The InChIKey is HECDMPRJEOBRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c19-15-12-14(18-20-17(21-22-18)13-4-2-1-3-5-13)6-7-16(15)27(24,25)23-8-10-26-11-9-23/h1-7,12H,8-11H2,(H,20,21,22).
What are the key properties of 4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine?
4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine has a molecular weight of 404.88 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl]sulfonylmorpholine is sourced from PubChem (CID 163403513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).