4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H13Cl2N3O2S — CID 2375063

IUPAC4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3cc(Cl)ccc3OC)n[nH]c2=S)cc1Cl
InChIInChI=1S/C16H13Cl2N3O2S/c1-22-13-5-3-9(17)7-11(13)15-19-20-16(24)21(15)10-4-6-14(23-2)12(18)8-10/h3-8H,1-2H3,(H,20,24)
InChIKeyAUKZFMADMQAFPK-UHFFFAOYSA-N
MW382.27 g/mol
LogP4.92
Rot. Bonds4

About 4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2375063) has the molecular formula C16H13Cl2N3O2S and a molecular weight of 382.27 g/mol. Its IUPAC name is 4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2375063
Molecular FormulaC16H13Cl2N3O2S
Molecular Weight382.27 g/mol
Exact Mass381.01
IUPAC Name4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3cc(Cl)ccc3OC)n[nH]c2=S)cc1Cl
InChIInChI=1S/C16H13Cl2N3O2S/c1-22-13-5-3-9(17)7-11(13)15-19-20-16(24)21(15)10-4-6-14(23-2)12(18)8-10/h3-8H,1-2H3,(H,20,24)
InChIKeyAUKZFMADMQAFPK-UHFFFAOYSA-N
XLogP4.92
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 2375063) is 4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(-c3cc(Cl)ccc3OC)n[nH]c2=S)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AUKZFMADMQAFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2S/c1-22-13-5-3-9(17)7-11(13)15-19-20-16(24)21(15)10-4-6-14(23-2)12(18)8-10/h3-8H,1-2H3,(H,20,24).
What are the key properties of 4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 382.27 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methoxyphenyl)-3-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2375063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).