[5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate

C13H14N6O3 — CID 136655995

IUPAC[5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate
SMILESO=C(NCCCn1cncn1)Oc1cc(-c2ccc[nH]2)on1
InChIInChI=1S/C13H14N6O3/c20-13(16-5-2-6-19-9-14-8-17-19)21-12-7-11(22-18-12)10-3-1-4-15-10/h1,3-4,7-9,15H,2,5-6H2,(H,16,20)
InChIKeyDHQAROFRQNPDFG-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.44
Rot. Bonds6

About [5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate

[5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate (PubChem CID 136655995) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is [5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate.

Molecular Properties

Compound Name[5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate
PubChem CID136655995
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name[5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate
SMILESO=C(NCCCn1cncn1)Oc1cc(-c2ccc[nH]2)on1
InChIInChI=1S/C13H14N6O3/c20-13(16-5-2-6-19-9-14-8-17-19)21-12-7-11(22-18-12)10-3-1-4-15-10/h1,3-4,7-9,15H,2,5-6H2,(H,16,20)
InChIKeyDHQAROFRQNPDFG-UHFFFAOYSA-N
XLogP1.44
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate?
The IUPAC name of [5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate (CID 136655995) is [5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate.
What is the SMILES notation for [5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate?
The canonical SMILES for [5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate is O=C(NCCCn1cncn1)Oc1cc(-c2ccc[nH]2)on1.
What is the InChIKey of [5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate?
The InChIKey is DHQAROFRQNPDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3/c20-13(16-5-2-6-19-9-14-8-17-19)21-12-7-11(22-18-12)10-3-1-4-15-10/h1,3-4,7-9,15H,2,5-6H2,(H,16,20).
What are the key properties of [5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate?
[5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate has a molecular weight of 302.29 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1H-pyrrol-2-yl)-1,2-oxazol-3-yl] N-[3-(1,2,4-triazol-1-yl)propyl]carbamate is sourced from PubChem (CID 136655995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).