1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole

C11H8ClFN6S — CID 75502232

IUPAC1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole
SMILESFc1ccc(-n2cc(CSc3ncn[nH]3)nn2)cc1Cl
InChIInChI=1S/C11H8ClFN6S/c12-9-3-8(1-2-10(9)13)19-4-7(16-18-19)5-20-11-14-6-15-17-11/h1-4,6H,5H2,(H,14,15,17)
InChIKeyVNKQASWSUNTSDA-UHFFFAOYSA-N
MW310.75 g/mol
LogP2.47
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole

1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole (PubChem CID 75502232) has the molecular formula C11H8ClFN6S and a molecular weight of 310.75 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole
PubChem CID75502232
Molecular FormulaC11H8ClFN6S
Molecular Weight310.75 g/mol
Exact Mass310.02
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole
SMILESFc1ccc(-n2cc(CSc3ncn[nH]3)nn2)cc1Cl
InChIInChI=1S/C11H8ClFN6S/c12-9-3-8(1-2-10(9)13)19-4-7(16-18-19)5-20-11-14-6-15-17-11/h1-4,6H,5H2,(H,14,15,17)
InChIKeyVNKQASWSUNTSDA-UHFFFAOYSA-N
XLogP2.47
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole (CID 75502232) is 1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole is Fc1ccc(-n2cc(CSc3ncn[nH]3)nn2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole?
The InChIKey is VNKQASWSUNTSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN6S/c12-9-3-8(1-2-10(9)13)19-4-7(16-18-19)5-20-11-14-6-15-17-11/h1-4,6H,5H2,(H,14,15,17).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole?
1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole has a molecular weight of 310.75 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)triazole is sourced from PubChem (CID 75502232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).