3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole

C15H18ClN3O2S — CID 2745525

IUPAC3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(-c2ccc(Cl)cc2)n1CC(OC)OC
InChIInChI=1S/C15H18ClN3O2S/c1-4-9-22-15-18-17-14(11-5-7-12(16)8-6-11)19(15)10-13(20-2)21-3/h4-8,13H,1,9-10H2,2-3H3
InChIKeyDVZHNMWMBDTZIF-UHFFFAOYSA-N
MW339.85 g/mol
LogP3.50
Rot. Bonds8

About 3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole

3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole (PubChem CID 2745525) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
PubChem CID2745525
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
SMILESC=CCSc1nnc(-c2ccc(Cl)cc2)n1CC(OC)OC
InChIInChI=1S/C15H18ClN3O2S/c1-4-9-22-15-18-17-14(11-5-7-12(16)8-6-11)19(15)10-13(20-2)21-3/h4-8,13H,1,9-10H2,2-3H3
InChIKeyDVZHNMWMBDTZIF-UHFFFAOYSA-N
XLogP3.50
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-methylpropyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]pyridine
CID 126101536
3-(4-chlorophenyl)-5-methylsulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 78763664
1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 2048716
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
CID 967172
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 18126715
3-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-4-amine
CID 19194749
3-(4-chlorophenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7875436
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 4799378
3-(4-chlorophenyl)-4-(2-methylpropyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazole
CID 126103907
3-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78761722
3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]-5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazole
CID 27805942
3-[(4-chlorophenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 3962310

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole (CID 2745525) is 3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole is C=CCSc1nnc(-c2ccc(Cl)cc2)n1CC(OC)OC.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
The InChIKey is DVZHNMWMBDTZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c1-4-9-22-15-18-17-14(11-5-7-12(16)8-6-11)19(15)10-13(20-2)21-3/h4-8,13H,1,9-10H2,2-3H3.
What are the key properties of 3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole?
3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole has a molecular weight of 339.85 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2,2-dimethoxyethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 2745525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).