6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol

C36H25ClN4O3S — CID 135467186

IUPAC6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol
SMILESCOc1ccc(-c2nnc(Sc3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)n2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C36H25ClN4O3S/c1-43-27-17-12-24(13-18-27)34-39-40-36(41(34)26-15-19-29(20-16-26)44-28-10-6-3-7-11-28)45-33-32(23-8-4-2-5-9-23)30-22-25(37)14-21-31(30)38-35(33)42/h2-22H,1H3,(H,38,42)
InChIKeyMPKQOKRHUNFUFB-UHFFFAOYSA-N
MW629.14 g/mol
LogP9.46
Rot. Bonds8

About 6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol

6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol (PubChem CID 135467186) has the molecular formula C36H25ClN4O3S and a molecular weight of 629.14 g/mol. Its IUPAC name is 6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol.

Molecular Properties

Compound Name6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol
PubChem CID135467186
Molecular FormulaC36H25ClN4O3S
Molecular Weight629.14 g/mol
Exact Mass628.13
IUPAC Name6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol
SMILESCOc1ccc(-c2nnc(Sc3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)n2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C36H25ClN4O3S/c1-43-27-17-12-24(13-18-27)34-39-40-36(41(34)26-15-19-29(20-16-26)44-28-10-6-3-7-11-28)45-33-32(23-8-4-2-5-9-23)30-22-25(37)14-21-31(30)38-35(33)42/h2-22H,1H3,(H,38,42)
InChIKeyMPKQOKRHUNFUFB-UHFFFAOYSA-N
XLogP9.46
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.14
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol?
The IUPAC name of 6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol (CID 135467186) is 6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol.
What is the SMILES notation for 6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol?
The canonical SMILES for 6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol is COc1ccc(-c2nnc(Sc3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)n2-c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol?
The InChIKey is MPKQOKRHUNFUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25ClN4O3S/c1-43-27-17-12-24(13-18-27)34-39-40-36(41(34)26-15-19-29(20-16-26)44-28-10-6-3-7-11-28)45-33-32(23-8-4-2-5-9-23)30-22-25(37)14-21-31(30)38-35(33)42/h2-22H,1H3,(H,38,42).
What are the key properties of 6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol?
6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol has a molecular weight of 629.14 g/mol, XLogP of 9.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[5-(4-methoxyphenyl)-4-(4-phenoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-4-phenylquinolin-2-ol is sourced from PubChem (CID 135467186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).