3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione

C12H11Cl2N7S — CID 5299085

IUPAC3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(Cc2nnn(Cc3ccc(Cl)cc3Cl)n2)n[nH]c1=S
InChIInChI=1S/C12H11Cl2N7S/c1-20-11(16-17-12(20)22)5-10-15-19-21(18-10)6-7-2-3-8(13)4-9(7)14/h2-4H,5-6H2,1H3,(H,17,22)
InChIKeyZWSYPQBMYGONFV-UHFFFAOYSA-N
MW356.24 g/mol
LogP2.41
Rot. Bonds4

About 3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 5299085) has the molecular formula C12H11Cl2N7S and a molecular weight of 356.24 g/mol. Its IUPAC name is 3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID5299085
Molecular FormulaC12H11Cl2N7S
Molecular Weight356.24 g/mol
Exact Mass355.02
IUPAC Name3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(Cc2nnn(Cc3ccc(Cl)cc3Cl)n2)n[nH]c1=S
InChIInChI=1S/C12H11Cl2N7S/c1-20-11(16-17-12(20)22)5-10-15-19-21(18-10)6-7-2-3-8(13)4-9(7)14/h2-4H,5-6H2,1H3,(H,17,22)
InChIKeyZWSYPQBMYGONFV-UHFFFAOYSA-N
XLogP2.41
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 5299085) is 3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(Cc2nnn(Cc3ccc(Cl)cc3Cl)n2)n[nH]c1=S.
What is the InChIKey of 3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZWSYPQBMYGONFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N7S/c1-20-11(16-17-12(20)22)5-10-15-19-21(18-10)6-7-2-3-8(13)4-9(7)14/h2-4H,5-6H2,1H3,(H,17,22).
What are the key properties of 3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 356.24 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2,4-dichlorophenyl)methyl]tetrazol-5-yl]methyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5299085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).