[3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone

C23H24ClN5OS — CID 170636348

IUPAC[3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCSc1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CCC(n4ccnn4)C3)C2)cc1
InChIInChI=1S/C23H24ClN5OS/c1-31-22-12-19(24)6-7-21(22)17-4-2-16(3-5-17)18-13-28(14-18)23(30)27-10-8-20(15-27)29-11-9-25-26-29/h2-7,9,11-12,18,20H,8,10,13-15H2,1H3
InChIKeyFQZVDBWNGHCTFT-UHFFFAOYSA-N
MW454.00 g/mol
LogP4.79
Rot. Bonds4

About [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone

[3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 170636348) has the molecular formula C23H24ClN5OS and a molecular weight of 454.00 g/mol. Its IUPAC name is [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID170636348
Molecular FormulaC23H24ClN5OS
Molecular Weight454.00 g/mol
Exact Mass453.14
IUPAC Name[3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCSc1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CCC(n4ccnn4)C3)C2)cc1
InChIInChI=1S/C23H24ClN5OS/c1-31-22-12-19(24)6-7-21(22)17-4-2-16(3-5-17)18-13-28(14-18)23(30)27-10-8-20(15-27)29-11-9-25-26-29/h2-7,9,11-12,18,20H,8,10,13-15H2,1H3
InChIKeyFQZVDBWNGHCTFT-UHFFFAOYSA-N
XLogP4.79
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.00
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[4-(4-Chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166083921
[3-[4-(4-Chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 166084344
[3-[4-(4-Chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-1-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565647
[3-[4-(4-Chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[6-(triazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 170565926
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 170636276
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 170636502
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 175975101
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 175975102
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 175975139
[3-[4-(4-chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 175975200
[3-[4-(4-Chloro-2-methylsulfonylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 175975232

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone (CID 170636348) is [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone is CSc1cc(Cl)ccc1-c1ccc(C2CN(C(=O)N3CCC(n4ccnn4)C3)C2)cc1.
What is the InChIKey of [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is FQZVDBWNGHCTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5OS/c1-31-22-12-19(24)6-7-21(22)17-4-2-16(3-5-17)18-13-28(14-18)23(30)27-10-8-20(15-27)29-11-9-25-26-29/h2-7,9,11-12,18,20H,8,10,13-15H2,1H3.
What are the key properties of [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone?
[3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 454.00 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chloro-2-methylsulfanylphenyl)phenyl]azetidin-1-yl]-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170636348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).