N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide

C17H14N6O2 — CID 56743344

IUPACN-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide
SMILESO=C(NCCc1nc(-c2cccnc2)n[nH]1)c1onc2ccccc12
InChIInChI=1S/C17H14N6O2/c24-17(15-12-5-1-2-6-13(12)23-25-15)19-9-7-14-20-16(22-21-14)11-4-3-8-18-10-11/h1-6,8,10H,7,9H2,(H,19,24)(H,20,21,22)
InChIKeyWWAWGTBOSMAITH-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.98
Rot. Bonds5

About N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide

N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide (PubChem CID 56743344) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide
PubChem CID56743344
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC NameN-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide
SMILESO=C(NCCc1nc(-c2cccnc2)n[nH]1)c1onc2ccccc12
InChIInChI=1S/C17H14N6O2/c24-17(15-12-5-1-2-6-13(12)23-25-15)19-9-7-14-20-16(22-21-14)11-4-3-8-18-10-11/h1-6,8,10H,7,9H2,(H,19,24)(H,20,21,22)
InChIKeyWWAWGTBOSMAITH-UHFFFAOYSA-N
XLogP1.98
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide?
The IUPAC name of N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide (CID 56743344) is N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide?
The canonical SMILES for N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide is O=C(NCCc1nc(-c2cccnc2)n[nH]1)c1onc2ccccc12.
What is the InChIKey of N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide?
The InChIKey is WWAWGTBOSMAITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2/c24-17(15-12-5-1-2-6-13(12)23-25-15)19-9-7-14-20-16(22-21-14)11-4-3-8-18-10-11/h1-6,8,10H,7,9H2,(H,19,24)(H,20,21,22).
What are the key properties of N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide?
N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide has a molecular weight of 334.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2,1-benzoxazole-3-carboxamide is sourced from PubChem (CID 56743344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).