1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C27H27N3O6S — CID 134155602

IUPAC1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27N3O6S/c1-32-20-10-6-17(7-11-20)22(31)16-37-27-29-28-26(30(27)19-8-12-21(33-2)13-9-19)18-14-23(34-3)25(36-5)24(15-18)35-4/h6-15H,16H2,1-5H3
InChIKeyMNZJEDPMPYJMQY-UHFFFAOYSA-N
MW521.60 g/mol
LogP4.95
Rot. Bonds11

About 1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 134155602) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID134155602
Molecular FormulaC27H27N3O6S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Name1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H27N3O6S/c1-32-20-10-6-17(7-11-20)22(31)16-37-27-29-28-26(30(27)19-8-12-21(33-2)13-9-19)18-14-23(34-3)25(36-5)24(15-18)35-4/h6-15H,16H2,1-5H3
InChIKeyMNZJEDPMPYJMQY-UHFFFAOYSA-N
XLogP4.95
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 134155602) is 1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is MNZJEDPMPYJMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S/c1-32-20-10-6-17(7-11-20)22(31)16-37-27-29-28-26(30(27)19-8-12-21(33-2)13-9-19)18-14-23(34-3)25(36-5)24(15-18)35-4/h6-15H,16H2,1-5H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 521.60 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 134155602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).