3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C13H13Cl2N3S2 — CID 918814

IUPAC3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CSCc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C13H13Cl2N3S2/c1-2-5-18-12(16-17-13(18)19)8-20-7-9-3-4-10(14)6-11(9)15/h2-4,6H,1,5,7-8H2,(H,17,19)
InChIKeyIHIZOFJAGOODGI-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.87
Rot. Bonds6

About 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 918814) has the molecular formula C13H13Cl2N3S2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID918814
Molecular FormulaC13H13Cl2N3S2
Molecular Weight346.31 g/mol
Exact Mass344.99
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(CSCc2ccc(Cl)cc2Cl)n[nH]c1=S
InChIInChI=1S/C13H13Cl2N3S2/c1-2-5-18-12(16-17-13(18)19)8-20-7-9-3-4-10(14)6-11(9)15/h2-4,6H,1,5,7-8H2,(H,17,19)
InChIKeyIHIZOFJAGOODGI-UHFFFAOYSA-N
XLogP4.87
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chlorophenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 972509
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 2764242
N-(4-chloro-2-methylphenyl)-2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126368518
2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-iodophenyl)acetamide
CID 126365793
4-[[2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 2205148
N-(3-chloro-2-methylphenyl)-2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126363490
2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 126363483
DISODIUM 4-ALLYL-5-[4-(4-ALLYL-5-SULFIDO-4H-1,2,4-TRIAZOL-3-YL)BUTYL]-4H-1,2,4-TRIAZOL-3-YLSULFIDE
CID 126957358
3-(2-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 695720
2,4-dichloro-N-[1-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2959308
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2048259
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 17087492

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 918814) is 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(CSCc2ccc(Cl)cc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IHIZOFJAGOODGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3S2/c1-2-5-18-12(16-17-13(18)19)8-20-7-9-3-4-10(14)6-11(9)15/h2-4,6H,1,5,7-8H2,(H,17,19).
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 346.31 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 918814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).