3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide

C17H16FN5O4 — CID 134816294

IUPAC3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide
SMILESO=C(CCn1cnc(N(O)O)n1)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FN5O4/c18-12-1-5-14(6-2-12)27-15-7-3-13(4-8-15)20-16(24)9-10-22-11-19-17(21-22)23(25)26/h1-8,11,25-26H,9-10H2,(H,20,24)
InChIKeyQNUDCJYHNIGXTK-UHFFFAOYSA-N
MW373.34 g/mol
LogP2.82
Rot. Bonds7

About 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide

3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide (PubChem CID 134816294) has the molecular formula C17H16FN5O4 and a molecular weight of 373.34 g/mol. Its IUPAC name is 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide
PubChem CID134816294
Molecular FormulaC17H16FN5O4
Molecular Weight373.34 g/mol
Exact Mass373.12
IUPAC Name3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide
SMILESO=C(CCn1cnc(N(O)O)n1)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C17H16FN5O4/c18-12-1-5-14(6-2-12)27-15-7-3-13(4-8-15)20-16(24)9-10-22-11-19-17(21-22)23(25)26/h1-8,11,25-26H,9-10H2,(H,20,24)
InChIKeyQNUDCJYHNIGXTK-UHFFFAOYSA-N
XLogP2.82
TPSA112.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide?
The IUPAC name of 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide (CID 134816294) is 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide.
What is the SMILES notation for 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide?
The canonical SMILES for 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide is O=C(CCn1cnc(N(O)O)n1)Nc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide?
The InChIKey is QNUDCJYHNIGXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O4/c18-12-1-5-14(6-2-12)27-15-7-3-13(4-8-15)20-16(24)9-10-22-11-19-17(21-22)23(25)26/h1-8,11,25-26H,9-10H2,(H,20,24).
What are the key properties of 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide?
3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide has a molecular weight of 373.34 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-[4-(4-fluorophenoxy)phenyl]propanamide is sourced from PubChem (CID 134816294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).