N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide

C11H18N4O2 — CID 64517815

IUPACN-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)C1CCOCC1
InChIInChI=1S/C11H18N4O2/c16-11(9-3-6-17-7-4-9)12-5-1-2-10-13-8-14-15-10/h8-9H,1-7H2,(H,12,16)(H,13,14,15)
InChIKeyGNWADAPZSUWITR-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.28
Rot. Bonds5

About N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide

N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide (PubChem CID 64517815) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide
PubChem CID64517815
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC NameN-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide
SMILESO=C(NCCCc1ncn[nH]1)C1CCOCC1
InChIInChI=1S/C11H18N4O2/c16-11(9-3-6-17-7-4-9)12-5-1-2-10-13-8-14-15-10/h8-9H,1-7H2,(H,12,16)(H,13,14,15)
InChIKeyGNWADAPZSUWITR-UHFFFAOYSA-N
XLogP0.28
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide?
The IUPAC name of N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide (CID 64517815) is N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide.
What is the SMILES notation for N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide?
The canonical SMILES for N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide is O=C(NCCCc1ncn[nH]1)C1CCOCC1.
What is the InChIKey of N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide?
The InChIKey is GNWADAPZSUWITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c16-11(9-3-6-17-7-4-9)12-5-1-2-10-13-8-14-15-10/h8-9H,1-7H2,(H,12,16)(H,13,14,15).
What are the key properties of N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide?
N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide has a molecular weight of 238.29 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-1,2,4-triazol-5-yl)propyl]oxane-4-carboxamide is sourced from PubChem (CID 64517815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).