1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

C18H18ClN3O3S — CID 24573877

IUPAC1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCOc1ccccc1-n1cnnc1SCC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O3S/c1-24-17-5-3-2-4-16(17)22-12-20-21-18(22)26-11-14(23)10-25-15-8-6-13(19)7-9-15/h2-9,12,14,23H,10-11H2,1H3
InChIKeyDYQUUFJXVBENLL-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.46
Rot. Bonds8

About 1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 24573877) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID24573877
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCOc1ccccc1-n1cnnc1SCC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClN3O3S/c1-24-17-5-3-2-4-16(17)22-12-20-21-18(22)26-11-14(23)10-25-15-8-6-13(19)7-9-15/h2-9,12,14,23H,10-11H2,1H3
InChIKeyDYQUUFJXVBENLL-UHFFFAOYSA-N
XLogP3.46
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 24573877) is 1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is COc1ccccc1-n1cnnc1SCC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is DYQUUFJXVBENLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-24-17-5-3-2-4-16(17)22-12-20-21-18(22)26-11-14(23)10-25-15-8-6-13(19)7-9-15/h2-9,12,14,23H,10-11H2,1H3.
What are the key properties of 1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 391.88 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 24573877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).