[2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone

C27H25FN4O2S — CID 91635459

IUPAC[2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(-c2nnc(SCc3ccccc3C(=O)N3CCOCC3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN4O2S/c1-19-6-8-20(9-7-19)25-29-30-27(32(25)23-12-10-22(28)11-13-23)35-18-21-4-2-3-5-24(21)26(33)31-14-16-34-17-15-31/h2-13H,14-18H2,1H3
InChIKeyQBIQVUZZNZIDIB-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.15
Rot. Bonds6

About [2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone

[2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 91635459) has the molecular formula C27H25FN4O2S and a molecular weight of 488.59 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
PubChem CID91635459
Molecular FormulaC27H25FN4O2S
Molecular Weight488.59 g/mol
Exact Mass488.17
IUPAC Name[2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(-c2nnc(SCc3ccccc3C(=O)N3CCOCC3)n2-c2ccc(F)cc2)cc1
InChIInChI=1S/C27H25FN4O2S/c1-19-6-8-20(9-7-19)25-29-30-27(32(25)23-12-10-22(28)11-13-23)35-18-21-4-2-3-5-24(21)26(33)31-14-16-34-17-15-31/h2-13H,14-18H2,1H3
InChIKeyQBIQVUZZNZIDIB-UHFFFAOYSA-N
XLogP5.15
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-methyl-N-propylbenzamide
CID 83283314
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239265
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83288472
[4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32970844
[2-[[4-(2-methoxyethyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 83284322
N-[(4-fluorophenyl)methyl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83288645
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969
3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2419867
(4-ethylpiperazin-1-yl)-[2-[[5-pyridin-4-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
CID 83273519
1-(azepan-1-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1290939
2-[[4-(2-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 42734491

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone (CID 91635459) is [2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone is Cc1ccc(-c2nnc(SCc3ccccc3C(=O)N3CCOCC3)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of [2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is QBIQVUZZNZIDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2S/c1-19-6-8-20(9-7-19)25-29-30-27(32(25)23-12-10-22(28)11-13-23)35-18-21-4-2-3-5-24(21)26(33)31-14-16-34-17-15-31/h2-13H,14-18H2,1H3.
What are the key properties of [2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
[2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 488.59 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-fluorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 91635459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).