(E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol

C18H16ClN3OS — CID 11002842

IUPAC(E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol
SMILESCSc1ccc(/C=C(\C(O)c2ccc(Cl)cc2)n2cncn2)cc1
InChIInChI=1S/C18H16ClN3OS/c1-24-16-8-2-13(3-9-16)10-17(22-12-20-11-21-22)18(23)14-4-6-15(19)7-5-14/h2-12,18,23H,1H3/b17-10+
InChIKeyPFEYWEQKQWGJND-LICLKQGHSA-N
MW357.87 g/mol
LogP4.39
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol

(E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol (PubChem CID 11002842) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol
PubChem CID11002842
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name(E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol
SMILESCSc1ccc(/C=C(\C(O)c2ccc(Cl)cc2)n2cncn2)cc1
InChIInChI=1S/C18H16ClN3OS/c1-24-16-8-2-13(3-9-16)10-17(22-12-20-11-21-22)18(23)14-4-6-15(19)7-5-14/h2-12,18,23H,1H3/b17-10+
InChIKeyPFEYWEQKQWGJND-LICLKQGHSA-N
XLogP4.39
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol with MolForge

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Related Compounds

(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;methanol
CID 175417390
(E)-1-(4-chlorophenyl)-3-(3-phenoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol
CID 10982318
(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol;ethanol
CID 175020113
(E)-1-phenyl-2-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-ol
CID 155664397
(E)-1-(4-chlorophenyl)-3,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
CID 70457301
1-[(E)-3-[(4-chlorophenyl)methoxy]-1,3-diphenylprop-1-en-2-yl]-1,2,4-triazole
CID 155665922
2-(4-chlorophenyl)-2-hydroxy-1-(4-methylsulfanylphenyl)ethanone
CID 54303142
CID 11626126
CID 11626126
1-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 4210279
2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoic acid
CID 54006809
2-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)-3-trimethylsilylpent-4-en-1-ol
CID 101049015
[(E)-1,3-diphenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] 2-fluorobenzoate
CID 155664400

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol (CID 11002842) is (E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol is CSc1ccc(/C=C(\C(O)c2ccc(Cl)cc2)n2cncn2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol?
The InChIKey is PFEYWEQKQWGJND-LICLKQGHSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c1-24-16-8-2-13(3-9-16)10-17(22-12-20-11-21-22)18(23)14-4-6-15(19)7-5-14/h2-12,18,23H,1H3/b17-10+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol?
(E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol has a molecular weight of 357.87 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-ol is sourced from PubChem (CID 11002842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).