1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol

C21H22ClN3O2S — CID 78661775

IUPAC1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
SMILESC=CCn1c(SCC(O)COc2cccc(C)c2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-3-11-25-20(16-7-9-17(22)10-8-16)23-24-21(25)28-14-18(26)13-27-19-6-4-5-15(2)12-19/h3-10,12,18,26H,1,11,13-14H2,2H3
InChIKeyQBYTVBBFIAYJJK-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.62
Rot. Bonds9

About 1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol

1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol (PubChem CID 78661775) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
PubChem CID78661775
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
SMILESC=CCn1c(SCC(O)COc2cccc(C)c2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-3-11-25-20(16-7-9-17(22)10-8-16)23-24-21(25)28-14-18(26)13-27-19-6-4-5-15(2)12-19/h3-10,12,18,26H,1,11,13-14H2,2H3
InChIKeyQBYTVBBFIAYJJK-UHFFFAOYSA-N
XLogP4.62
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 24597130
1-(3-nitrophenoxy)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 55410297
1-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 24593277
2-[4-[3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]phenyl]acetonitrile
CID 45355976
3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 78763664
1-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol
CID 86908288
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 16541114
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(3-nitrophenoxy)propan-2-ol
CID 112796234
N-(4-chlorophenyl)-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733088
(2R)-1-(3-methylphenoxy)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 40661835
N-[(4-chlorophenyl)methyl]-2-[[5-[4-(2-methylpropoxy)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19733133
N-(4-chlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378220

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol?
The IUPAC name of 1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol (CID 78661775) is 1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol is C=CCn1c(SCC(O)COc2cccc(C)c2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol?
The InChIKey is QBYTVBBFIAYJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-3-11-25-20(16-7-9-17(22)10-8-16)23-24-21(25)28-14-18(26)13-27-19-6-4-5-15(2)12-19/h3-10,12,18,26H,1,11,13-14H2,2H3.
What are the key properties of 1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol?
1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol has a molecular weight of 415.95 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-(3-methylphenoxy)propan-2-ol is sourced from PubChem (CID 78661775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).