2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

C18H15FN6OS — CID 654598

IUPAC2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H15FN6OS/c1-24-17(10-25-15-5-3-2-4-14(15)20-23-25)21-22-18(24)27-11-16(26)12-6-8-13(19)9-7-12/h2-9H,10-11H2,1H3
InChIKeyCWESDHNXHXRQOX-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.72
Rot. Bonds6

About 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 654598) has the molecular formula C18H15FN6OS and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID654598
Molecular FormulaC18H15FN6OS
Molecular Weight382.42 g/mol
Exact Mass382.10
IUPAC Name2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H15FN6OS/c1-24-17(10-25-15-5-3-2-4-14(15)20-23-25)21-22-18(24)27-11-16(26)12-6-8-13(19)9-7-12/h2-9H,10-11H2,1H3
InChIKeyCWESDHNXHXRQOX-UHFFFAOYSA-N
XLogP2.72
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (CID 654598) is 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is CWESDHNXHXRQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6OS/c1-24-17(10-25-15-5-3-2-4-14(15)20-23-25)21-22-18(24)27-11-16(26)12-6-8-13(19)9-7-12/h2-9H,10-11H2,1H3.
What are the key properties of 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 382.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 654598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).