2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C17H13FN4OS — CID 2085937

IUPAC2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(COc2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C17H13FN4OS/c18-14-8-4-5-9-15(14)23-12-16-20-21-17(24-11-10-19)22(16)13-6-2-1-3-7-13/h1-9H,11-12H2
InChIKeyIAJIWCNJRGSQCB-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.60
Rot. Bonds6

About 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 2085937) has the molecular formula C17H13FN4OS and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID2085937
Molecular FormulaC17H13FN4OS
Molecular Weight340.38 g/mol
Exact Mass340.08
IUPAC Name2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nnc(COc2ccccc2F)n1-c1ccccc1
InChIInChI=1S/C17H13FN4OS/c18-14-8-4-5-9-15(14)23-12-16-20-21-17(24-11-10-19)22(16)13-6-2-1-3-7-13/h1-9H,11-12H2
InChIKeyIAJIWCNJRGSQCB-UHFFFAOYSA-N
XLogP3.60
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 647755
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CID 649440
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CID 650982
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CID 653234
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CID 665264
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CID 665942
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CID 666191
CID 666191

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 2085937) is 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is N#CCSc1nnc(COc2ccccc2F)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is IAJIWCNJRGSQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4OS/c18-14-8-4-5-9-15(14)23-12-16-20-21-17(24-11-10-19)22(16)13-6-2-1-3-7-13/h1-9H,11-12H2.
What are the key properties of 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 340.38 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 2085937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).