4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole

C17H15Cl2N3OS2 — CID 7649259

IUPAC4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESClc1cccc(Cl)c1OCCSc1nnc(-c2cccs2)n1C1CC1
InChIInChI=1S/C17H15Cl2N3OS2/c18-12-3-1-4-13(19)15(12)23-8-10-25-17-21-20-16(14-5-2-9-24-14)22(17)11-6-7-11/h1-5,9,11H,6-8,10H2
InChIKeyJYCKXNYVABZQPM-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.82
Rot. Bonds7

About 4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole

4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 7649259) has the molecular formula C17H15Cl2N3OS2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
PubChem CID7649259
Molecular FormulaC17H15Cl2N3OS2
Molecular Weight412.37 g/mol
Exact Mass411.00
IUPAC Name4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
SMILESClc1cccc(Cl)c1OCCSc1nnc(-c2cccs2)n1C1CC1
InChIInChI=1S/C17H15Cl2N3OS2/c18-12-3-1-4-13(19)15(12)23-8-10-25-17-21-20-16(14-5-2-9-24-14)22(17)11-6-7-11/h1-5,9,11H,6-8,10H2
InChIKeyJYCKXNYVABZQPM-UHFFFAOYSA-N
XLogP5.82
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-3-[2-(3-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 55665056
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 8878703
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dichlorophenyl)ethanone
CID 9380825
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 8878762
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 9204050
N-(5-chloro-2-pyridinyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7649077
N-(3-chlorophenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7648829
(2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile
CID 8878982
3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 7649343
2-benzyl-4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 38874373
1-(3-bromothiophen-2-yl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 55753578
4-cyclopropyl-3-thiophen-2-yl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7649306

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole (CID 7649259) is 4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is Clc1cccc(Cl)c1OCCSc1nnc(-c2cccs2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is JYCKXNYVABZQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3OS2/c18-12-3-1-4-13(19)15(12)23-8-10-25-17-21-20-16(14-5-2-9-24-14)22(17)11-6-7-11/h1-5,9,11H,6-8,10H2.
What are the key properties of 4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole?
4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 412.37 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 7649259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).