3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one

C14H15N5O2 — CID 166251442

IUPAC3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(c1n[nH]c(=O)[nH]1)N1C[C@@H]2C[C@H]1CN2c1ccccc1
InChIInChI=1S/C14H15N5O2/c20-13(12-15-14(21)17-16-12)19-8-10-6-11(19)7-18(10)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H2,15,16,17,21)/t10-,11-/m0/s1
InChIKeyWNZHMPMYTYOWOI-QWRGUYRKSA-N
MW285.31 g/mol
LogP0.20
Rot. Bonds2

About 3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 166251442) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID166251442
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(c1n[nH]c(=O)[nH]1)N1C[C@@H]2C[C@H]1CN2c1ccccc1
InChIInChI=1S/C14H15N5O2/c20-13(12-15-14(21)17-16-12)19-8-10-6-11(19)7-18(10)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H2,15,16,17,21)/t10-,11-/m0/s1
InChIKeyWNZHMPMYTYOWOI-QWRGUYRKSA-N
XLogP0.20
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 166251442) is 3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one is O=C(c1n[nH]c(=O)[nH]1)N1C[C@@H]2C[C@H]1CN2c1ccccc1.
What is the InChIKey of 3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is WNZHMPMYTYOWOI-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H15N5O2/c20-13(12-15-14(21)17-16-12)19-8-10-6-11(19)7-18(10)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H2,15,16,17,21)/t10-,11-/m0/s1.
What are the key properties of 3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 285.31 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S)-5-phenyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 166251442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).