N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide

C15H17F2N5O2S — CID 87868299

IUPACN-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide
SMILESO=C(CS)NCc1cn(-c2cc(F)c(N3CCOCC3)c(F)c2)nn1
InChIInChI=1S/C15H17F2N5O2S/c16-12-5-11(6-13(17)15(12)21-1-3-24-4-2-21)22-8-10(19-20-22)7-18-14(23)9-25/h5-6,8,25H,1-4,7,9H2,(H,18,23)
InChIKeyKQNLCCWLXTUQQQ-UHFFFAOYSA-N
MW369.40 g/mol
LogP0.93
Rot. Bonds5

About N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide

N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide (PubChem CID 87868299) has the molecular formula C15H17F2N5O2S and a molecular weight of 369.40 g/mol. Its IUPAC name is N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide
PubChem CID87868299
Molecular FormulaC15H17F2N5O2S
Molecular Weight369.40 g/mol
Exact Mass369.11
IUPAC NameN-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide
SMILESO=C(CS)NCc1cn(-c2cc(F)c(N3CCOCC3)c(F)c2)nn1
InChIInChI=1S/C15H17F2N5O2S/c16-12-5-11(6-13(17)15(12)21-1-3-24-4-2-21)22-8-10(19-20-22)7-18-14(23)9-25/h5-6,8,25H,1-4,7,9H2,(H,18,23)
InChIKeyKQNLCCWLXTUQQQ-UHFFFAOYSA-N
XLogP0.93
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide?
The IUPAC name of N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide (CID 87868299) is N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide?
The canonical SMILES for N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide is O=C(CS)NCc1cn(-c2cc(F)c(N3CCOCC3)c(F)c2)nn1.
What is the InChIKey of N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide?
The InChIKey is KQNLCCWLXTUQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O2S/c16-12-5-11(6-13(17)15(12)21-1-3-24-4-2-21)22-8-10(19-20-22)7-18-14(23)9-25/h5-6,8,25H,1-4,7,9H2,(H,18,23).
What are the key properties of N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide?
N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide has a molecular weight of 369.40 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazol-4-yl]methyl]-2-sulfanylacetamide is sourced from PubChem (CID 87868299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).