4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

C19H21N3O3S — CID 1319704

IUPAC4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2-c2ccc(C)cc2C)cc(OC)c1OC
InChIInChI=1S/C19H21N3O3S/c1-11-6-7-14(12(2)8-11)22-18(20-21-19(22)26)13-9-15(23-3)17(25-5)16(10-13)24-4/h6-10H,1-5H3,(H,21,26)
InChIKeyYMMUHWVZMKJZTG-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.24
Rot. Bonds5

About 4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1319704) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1319704
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2-c2ccc(C)cc2C)cc(OC)c1OC
InChIInChI=1S/C19H21N3O3S/c1-11-6-7-14(12(2)8-11)22-18(20-21-19(22)26)13-9-15(23-3)17(25-5)16(10-13)24-4/h6-10H,1-5H3,(H,21,26)
InChIKeyYMMUHWVZMKJZTG-UHFFFAOYSA-N
XLogP4.24
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.24
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

3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 991288
4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2196284
4-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 949684
4-(4-methoxy-2-methylphenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 62871359
4-(4-chloro-2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 748078
4-(2,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5300374
4-naphthalen-1-yl-3-(2,4,6-trimethoxy-3-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 87561122
4-[(E)-(4-fluorophenyl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6884907
3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 56683997
4-(2,3-dimethylphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 46398742
4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione
CID 132516254
4-[(1-methylpyrrol-2-yl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1273031

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 1319704) is 4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(-c2n[nH]c(=S)n2-c2ccc(C)cc2C)cc(OC)c1OC.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YMMUHWVZMKJZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-11-6-7-14(12(2)8-11)22-18(20-21-19(22)26)13-9-15(23-3)17(25-5)16(10-13)24-4/h6-10H,1-5H3,(H,21,26).
What are the key properties of 4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 371.46 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1319704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).