3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C14H11FN4S2 — CID 5422205

IUPAC3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N\n2c(-c3ccccc3F)n[nH]c2=S)s1
InChIInChI=1S/C14H11FN4S2/c1-9-6-7-10(21-9)8-16-19-13(17-18-14(19)20)11-4-2-3-5-12(11)15/h2-8H,1H3,(H,18,20)/b16-8-
InChIKeyHOKAHCCXJDEKJY-PXNMLYILSA-N
MW318.40 g/mol
LogP4.00
Rot. Bonds3

About 3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 5422205) has the molecular formula C14H11FN4S2 and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID5422205
Molecular FormulaC14H11FN4S2
Molecular Weight318.40 g/mol
Exact Mass318.04
IUPAC Name3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N\n2c(-c3ccccc3F)n[nH]c2=S)s1
InChIInChI=1S/C14H11FN4S2/c1-9-6-7-10(21-9)8-16-19-13(17-18-14(19)20)11-4-2-3-5-12(11)15/h2-8H,1H3,(H,18,20)/b16-8-
InChIKeyHOKAHCCXJDEKJY-PXNMLYILSA-N
XLogP4.00
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 5422205) is 3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1ccc(/C=N\n2c(-c3ccccc3F)n[nH]c2=S)s1.
What is the InChIKey of 3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is HOKAHCCXJDEKJY-PXNMLYILSA-N. The full InChI is InChI=1S/C14H11FN4S2/c1-9-6-7-10(21-9)8-16-19-13(17-18-14(19)20)11-4-2-3-5-12(11)15/h2-8H,1H3,(H,18,20)/b16-8-.
What are the key properties of 3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 318.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5422205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).