4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione

C21H25N3O4S — CID 87761601

IUPAC4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3cc(C(C)C)c(OC)c(OC)c3OC)n[nH]c2=S)cc1
InChIInChI=1S/C21H25N3O4S/c1-12(2)15-11-16(18(27-5)19(28-6)17(15)26-4)20-22-23-21(29)24(20)13-7-9-14(25-3)10-8-13/h7-12H,1-6H3,(H,23,29)
InChIKeyKXMXBELYTCPMRL-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.75
Rot. Bonds7

About 4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione

4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 87761601) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID87761601
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3cc(C(C)C)c(OC)c(OC)c3OC)n[nH]c2=S)cc1
InChIInChI=1S/C21H25N3O4S/c1-12(2)15-11-16(18(27-5)19(28-6)17(15)26-4)20-22-23-21(29)24(20)13-7-9-14(25-3)10-8-13/h7-12H,1-6H3,(H,23,29)
InChIKeyKXMXBELYTCPMRL-UHFFFAOYSA-N
XLogP4.75
TPSA70.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.75
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 4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione (CID 87761601) is 4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(-c3cc(C(C)C)c(OC)c(OC)c3OC)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KXMXBELYTCPMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-12(2)15-11-16(18(27-5)19(28-6)17(15)26-4)20-22-23-21(29)24(20)13-7-9-14(25-3)10-8-13/h7-12H,1-6H3,(H,23,29).
What are the key properties of 4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 415.52 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 87761601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).