4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione

C19H21N3O2S2 — CID 17375230

IUPAC4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(CSCc3ccc(C)cc3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C19H21N3O2S2/c1-13-4-6-14(7-5-13)11-26-12-18-20-21-19(25)22(18)16-9-8-15(23-2)10-17(16)24-3/h4-10H,11-12H2,1-3H3,(H,21,25)
InChIKeyLBGMZOITLVNEPQ-UHFFFAOYSA-N
MW387.53 g/mol
LogP4.69
Rot. Bonds7

About 4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione

4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 17375230) has the molecular formula C19H21N3O2S2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
PubChem CID17375230
Molecular FormulaC19H21N3O2S2
Molecular Weight387.53 g/mol
Exact Mass387.11
IUPAC Name4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(CSCc3ccc(C)cc3)n[nH]c2=S)c(OC)c1
InChIInChI=1S/C19H21N3O2S2/c1-13-4-6-14(7-5-13)11-26-12-18-20-21-19(25)22(18)16-9-8-15(23-2)10-17(16)24-3/h4-10H,11-12H2,1-3H3,(H,21,25)
InChIKeyLBGMZOITLVNEPQ-UHFFFAOYSA-N
XLogP4.69
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethoxyphenyl)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5053752
4-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 949684
3-(2,4-dimethoxyphenyl)-6-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79279431
3-[(4-methoxyphenyl)methyl]-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23350673
4-(2,4-dimethoxyphenyl)-3-[3-[(4-propan-2-ylphenoxy)methyl]phenyl]-1H-1,2,4-triazole-5-thione
CID 4868012
3-(dimethoxyphosphinothioylsulfanylmethyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 10642335
N-[[4-(2-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4599285
3-(diethoxyphosphinothioylsulfanylmethyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 10810379
4-[(4-methylphenyl)methyl]-3-[(2-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione
CID 17373145
3-[(4-chlorophenyl)methylsulfanylmethyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 2764242
3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3632391
3-[2-[(4-methoxy-3-methylphenyl)methylsulfanyl]ethyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 2981778

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione (CID 17375230) is 4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(CSCc3ccc(C)cc3)n[nH]c2=S)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is LBGMZOITLVNEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S2/c1-13-4-6-14(7-5-13)11-26-12-18-20-21-19(25)22(18)16-9-8-15(23-2)10-17(16)24-3/h4-10H,11-12H2,1-3H3,(H,21,25).
What are the key properties of 4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione?
4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 387.53 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-3-[(4-methylphenyl)methylsulfanylmethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17375230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).