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

C10H10ClN3OS — CID 701673

IUPAC3-(5-chloro-2-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cl)cc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C10H10ClN3OS/c1-14-9(12-13-10(14)16)7-5-6(11)3-4-8(7)15-2/h3-5H,1-2H3,(H,13,16)
InChIKeyVHILZAPMAFFGCD-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.81
Rot. Bonds2

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

3-(5-chloro-2-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 701673) has the molecular formula C10H10ClN3OS and a molecular weight of 255.73 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID701673
Molecular FormulaC10H10ClN3OS
Molecular Weight255.73 g/mol
Exact Mass255.02
IUPAC Name3-(5-chloro-2-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cl)cc1-c1n[nH]c(=S)n1C
InChIInChI=1S/C10H10ClN3OS/c1-14-9(12-13-10(14)16)7-5-6(11)3-4-8(7)15-2/h3-5H,1-2H3,(H,13,16)
InChIKeyVHILZAPMAFFGCD-UHFFFAOYSA-N
XLogP2.81
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(5-chloro-2-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 701673) is 3-(5-chloro-2-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is COc1ccc(Cl)cc1-c1n[nH]c(=S)n1C.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VHILZAPMAFFGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3OS/c1-14-9(12-13-10(14)16)7-5-6(11)3-4-8(7)15-2/h3-5H,1-2H3,(H,13,16).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(5-chloro-2-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 255.73 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 701673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).