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

C28H28N4O4S — CID 42810439

IUPAC[4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
SMILESCOc1ccc(-n2c(SCc3ccc(C(=O)N4CCOCC4)cc3)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C28H28N4O4S/c1-34-24-12-10-23(11-13-24)32-26(22-4-3-5-25(18-22)35-2)29-30-28(32)37-19-20-6-8-21(9-7-20)27(33)31-14-16-36-17-15-31/h3-13,18H,14-17,19H2,1-2H3
InChIKeyQJHCAKWAVYYAOJ-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.72
Rot. Bonds8

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

[4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 42810439) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is [4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
PubChem CID42810439
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC Name[4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
SMILESCOc1ccc(-n2c(SCc3ccc(C(=O)N4CCOCC4)cc3)nnc2-c2cccc(OC)c2)cc1
InChIInChI=1S/C28H28N4O4S/c1-34-24-12-10-23(11-13-24)32-26(22-4-3-5-25(18-22)35-2)29-30-28(32)37-19-20-6-8-21(9-7-20)27(33)31-14-16-36-17-15-31/h3-13,18H,14-17,19H2,1-2H3
InChIKeyQJHCAKWAVYYAOJ-UHFFFAOYSA-N
XLogP4.72
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971146
N-(4-methoxyphenyl)-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 42810434
2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 29253524
4-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 3435788
[3-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 90488227
3-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362449
3-(3-methoxyphenyl)-4-(4-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4212565
3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631161
4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 18873904
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 2047556
4-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718358
N-(2,6-dimethylphenyl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4261104

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone (CID 42810439) is [4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone is COc1ccc(-n2c(SCc3ccc(C(=O)N4CCOCC4)cc3)nnc2-c2cccc(OC)c2)cc1.
What is the InChIKey of [4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is QJHCAKWAVYYAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-34-24-12-10-23(11-13-24)32-26(22-4-3-5-25(18-22)35-2)29-30-28(32)37-19-20-6-8-21(9-7-20)27(33)31-14-16-36-17-15-31/h3-13,18H,14-17,19H2,1-2H3.
What are the key properties of [4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone?
[4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 516.62 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 42810439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).