[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone

C24H25ClN4O2 — CID 54583079

IUPAC[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone
SMILESCn1c(-c2ccc(C(=O)N3CCOCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C24H25ClN4O2/c1-28-21(17-3-5-18(6-4-17)22(30)29-13-15-31-16-14-29)26-27-23(28)24(11-2-12-24)19-7-9-20(25)10-8-19/h3-10H,2,11-16H2,1H3
InChIKeyTVALZOHSDGHVGI-UHFFFAOYSA-N
MW436.94 g/mol
LogP4.08
Rot. Bonds4

About [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone

[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 54583079) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID54583079
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone
SMILESCn1c(-c2ccc(C(=O)N3CCOCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C24H25ClN4O2/c1-28-21(17-3-5-18(6-4-17)22(30)29-13-15-31-16-14-29)26-27-23(28)24(11-2-12-24)19-7-9-20(25)10-8-19/h3-10H,2,11-16H2,1H3
InChIKeyTVALZOHSDGHVGI-UHFFFAOYSA-N
XLogP4.08
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone (CID 54583079) is [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone is Cn1c(-c2ccc(C(=O)N3CCOCC3)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is TVALZOHSDGHVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-28-21(17-3-5-18(6-4-17)22(30)29-13-15-31-16-14-29)26-27-23(28)24(11-2-12-24)19-7-9-20(25)10-8-19/h3-10H,2,11-16H2,1H3.
What are the key properties of [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone?
[4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 436.94 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 54583079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).