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

C17H17N5O3 — CID 134815917

IUPAC3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)propanamide
SMILESO=C(CCn1cnc(N(O)O)n1)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C17H17N5O3/c23-16(9-10-21-12-18-17(20-21)22(24)25)19-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-8,11-12,24-25H,9-10H2,(H,19,23)
InChIKeyVRQOGGBBNUPBOS-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.56
Rot. Bonds6

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

3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)propanamide (PubChem CID 134815917) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)propanamide
PubChem CID134815917
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)propanamide
SMILESO=C(CCn1cnc(N(O)O)n1)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C17H17N5O3/c23-16(9-10-21-12-18-17(20-21)22(24)25)19-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-8,11-12,24-25H,9-10H2,(H,19,23)
InChIKeyVRQOGGBBNUPBOS-UHFFFAOYSA-N
XLogP2.56
TPSA103.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-phenylphenyl)propanamide?
The IUPAC name of 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)propanamide (CID 134815917) is 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)propanamide.
What is the SMILES notation for 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)propanamide?
The canonical SMILES for 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)propanamide is O=C(CCn1cnc(N(O)O)n1)Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)propanamide?
The InChIKey is VRQOGGBBNUPBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c23-16(9-10-21-12-18-17(20-21)22(24)25)19-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-8,11-12,24-25H,9-10H2,(H,19,23).
What are the key properties of 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)propanamide?
3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)propanamide has a molecular weight of 339.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dihydroxyamino)-1,2,4-triazol-1-yl]-N-(3-phenylphenyl)propanamide is sourced from PubChem (CID 134815917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).