3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

C16H16N4OS2 — CID 8863706

IUPAC3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(OCc2n[nH]c(=S)n2/N=C\c2cccs2)c(C)c1
InChIInChI=1S/C16H16N4OS2/c1-11-5-6-14(12(2)8-11)21-10-15-18-19-16(22)20(15)17-9-13-4-3-7-23-13/h3-9H,10H2,1-2H3,(H,19,22)/b17-9-
InChIKeyMPHIFTLCSUPRSE-MFOYZWKCSA-N
MW344.47 g/mol
LogP4.08
Rot. Bonds5

About 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione

3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 8863706) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID8863706
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(OCc2n[nH]c(=S)n2/N=C\c2cccs2)c(C)c1
InChIInChI=1S/C16H16N4OS2/c1-11-5-6-14(12(2)8-11)21-10-15-18-19-16(22)20(15)17-9-13-4-3-7-23-13/h3-9H,10H2,1-2H3,(H,19,22)/b17-9-
InChIKeyMPHIFTLCSUPRSE-MFOYZWKCSA-N
XLogP4.08
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863713
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8863772
3-[(4-tert-butylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465393
3-[(2,4-dimethylphenoxy)methyl]-4-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135776630
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135776634
3-[(4-fluorophenyl)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 110521048
4-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5390486
3-(3-ethoxyphenyl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879223
3-(5-methyl-1H-pyrazol-3-yl)-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6403976
3-(5-methyl-1H-pyrazol-3-yl)-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6868074
3-(2-methylphenyl)-4-(thiophen-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 886889
4-[(Z)-(2,5-dimethylphenyl)methylideneamino]-3-[(3-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 9300756

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione (CID 8863706) is 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is Cc1ccc(OCc2n[nH]c(=S)n2/N=C\c2cccs2)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is MPHIFTLCSUPRSE-MFOYZWKCSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-11-5-6-14(12(2)8-11)21-10-15-18-19-16(22)20(15)17-9-13-4-3-7-23-13/h3-9H,10H2,1-2H3,(H,19,22)/b17-9-.
What are the key properties of 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 344.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenoxy)methyl]-4-[(Z)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8863706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).