3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C24H27ClFN3OS — CID 19639586

IUPAC3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(F)cc2Cl)nnc1C(C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H27ClFN3OS/c1-6-13-29-22(16(2)30-20-11-8-18(9-12-20)24(3,4)5)27-28-23(29)31-15-17-7-10-19(26)14-21(17)25/h6-12,14,16H,1,13,15H2,2-5H3
InChIKeyJUJMNAIXWNRQEA-UHFFFAOYSA-N
MW460.02 g/mol
LogP6.99
Rot. Bonds8

About 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 19639586) has the molecular formula C24H27ClFN3OS and a molecular weight of 460.02 g/mol. Its IUPAC name is 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID19639586
Molecular FormulaC24H27ClFN3OS
Molecular Weight460.02 g/mol
Exact Mass459.15
IUPAC Name3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2ccc(F)cc2Cl)nnc1C(C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H27ClFN3OS/c1-6-13-29-22(16(2)30-20-11-8-18(9-12-20)24(3,4)5)27-28-23(29)31-15-17-7-10-19(26)14-21(17)25/h6-12,14,16H,1,13,15H2,2-5H3
InChIKeyJUJMNAIXWNRQEA-UHFFFAOYSA-N
XLogP6.99
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 56.99
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-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43883843
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19640562
3-[1-(4-bromophenoxy)ethyl]-5-[(2-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19638055
3-[(3-chlorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639288
3-[(4-methylphenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639285
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-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 21164778
2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19639694
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-3-nitrophenyl)acetamide
CID 19639670
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19637370
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 19639701

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 19639586) is 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2ccc(F)cc2Cl)nnc1C(C)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is JUJMNAIXWNRQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3OS/c1-6-13-29-22(16(2)30-20-11-8-18(9-12-20)24(3,4)5)27-28-23(29)31-15-17-7-10-19(26)14-21(17)25/h6-12,14,16H,1,13,15H2,2-5H3.
What are the key properties of 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 460.02 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-tert-butylphenoxy)ethyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 19639586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).