5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde

C11H10FN3OS — CID 121371116

IUPAC5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde
SMILESCOc1cccc(F)c1-c1nnn(C)c1C=S
InChIInChI=1S/C11H10FN3OS/c1-15-8(6-17)11(13-14-15)10-7(12)4-3-5-9(10)16-2/h3-6H,1-2H3
InChIKeyDCBXWVYLWHJNJX-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.98
Rot. Bonds3

About 5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde

5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde (PubChem CID 121371116) has the molecular formula C11H10FN3OS and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde.

Molecular Properties

Compound Name5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde
PubChem CID121371116
Molecular FormulaC11H10FN3OS
Molecular Weight251.29 g/mol
Exact Mass251.05
IUPAC Name5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde
SMILESCOc1cccc(F)c1-c1nnn(C)c1C=S
InChIInChI=1S/C11H10FN3OS/c1-15-8(6-17)11(13-14-15)10-7(12)4-3-5-9(10)16-2/h3-6H,1-2H3
InChIKeyDCBXWVYLWHJNJX-UHFFFAOYSA-N
XLogP1.98
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde?
The IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde (CID 121371116) is 5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde.
What is the SMILES notation for 5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde?
The canonical SMILES for 5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde is COc1cccc(F)c1-c1nnn(C)c1C=S.
What is the InChIKey of 5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde?
The InChIKey is DCBXWVYLWHJNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3OS/c1-15-8(6-17)11(13-14-15)10-7(12)4-3-5-9(10)16-2/h3-6H,1-2H3.
What are the key properties of 5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde?
5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde has a molecular weight of 251.29 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methoxyphenyl)-3-methyltriazole-4-carbothialdehyde is sourced from PubChem (CID 121371116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).