3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C20H19BrClN3OS — CID 19638055

IUPAC3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccccc2Cl)nnc1C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C20H19BrClN3OS/c1-3-12-25-19(14(2)26-17-10-8-16(21)9-11-17)23-24-20(25)27-13-15-6-4-5-7-18(15)22/h3-11,14H,1,12-13H2,2H3
InChIKeySVSKDGOSIZRLGQ-UHFFFAOYSA-N
MW464.82 g/mol
LogP6.31
Rot. Bonds8

About 3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19638055) has the molecular formula C20H19BrClN3OS and a molecular weight of 464.82 g/mol. Its IUPAC name is 3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID19638055
Molecular FormulaC20H19BrClN3OS
Molecular Weight464.82 g/mol
Exact Mass463.01
IUPAC Name3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccccc2Cl)nnc1C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C20H19BrClN3OS/c1-3-12-25-19(14(2)26-17-10-8-16(21)9-11-17)23-24-20(25)27-13-15-6-4-5-7-18(15)22/h3-11,14H,1,12-13H2,2H3
InChIKeySVSKDGOSIZRLGQ-UHFFFAOYSA-N
XLogP6.31
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.82
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19635983
3-(naphthalen-1-ylmethylsulfanyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639287
3-[(2-chlorophenyl)methylsulfanyl]-5-[1-(2,4-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19643809
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43883843
3-[1-(4-methoxyphenoxy)ethyl]-5-(naphthalen-1-ylmethylsulfanyl)-4-prop-2-enyl-1,2,4-triazole
CID 17266496
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19640562
3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639586
2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19638154
3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639288
N-benzyl-2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19638152
3-[(4-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639285
4-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methylphenyl)-1,3-thiazole
CID 19638147

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 19638055) is 3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccccc2Cl)nnc1C(C)Oc1ccc(Br)cc1.
What is the InChIKey of 3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is SVSKDGOSIZRLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3OS/c1-3-12-25-19(14(2)26-17-10-8-16(21)9-11-17)23-24-20(25)27-13-15-6-4-5-7-18(15)22/h3-11,14H,1,12-13H2,2H3.
What are the key properties of 3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 464.82 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19638055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).