4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C20H17ClN4OS — CID 666462

IUPAC4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESC=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C#N)cc1
InChIInChI=1S/C20H17ClN4OS/c1-2-11-25-19(13-26-18-9-7-17(21)8-10-18)23-24-20(25)27-14-16-5-3-15(12-22)4-6-16/h2-10H,1,11,13-14H2
InChIKeyBHXFSOZVBKNXEG-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.86
Rot. Bonds8

About 4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 666462) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID666462
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESC=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C#N)cc1
InChIInChI=1S/C20H17ClN4OS/c1-2-11-25-19(13-26-18-9-7-17(21)8-10-18)23-24-20(25)27-14-16-5-3-15(12-22)4-6-16/h2-10H,1,11,13-14H2
InChIKeyBHXFSOZVBKNXEG-UHFFFAOYSA-N
XLogP4.86
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenoxy)methyl]-5-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112803000
2-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 2434234
3-[(4-bromophenyl)methylsulfanyl]-5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 2463550
3-[(4-chlorophenoxy)methyl]-5-(2-methylpropylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 78764555
3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302957
3-[(4-chlorophenyl)methylsulfanyl]-5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21166405
3-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 21165457
3-[(4-chlorophenoxy)methyl]-5-propan-2-ylsulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 78764551
4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17302403
3-[(4-chlorophenoxy)methyl]-4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4641181
5-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 78850747
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 666462) is 4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is C=CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is BHXFSOZVBKNXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-2-11-25-19(13-26-18-9-7-17(21)8-10-18)23-24-20(25)27-14-16-5-3-15(12-22)4-6-16/h2-10H,1,11,13-14H2.
What are the key properties of 4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 396.90 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 666462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).