2-(1,2,4-triazol-1-yl)-1,3-benzoxazole

C9H6N4O — CID 1204337

IUPAC2-(1,2,4-triazol-1-yl)-1,3-benzoxazole
SMILESc1ccc2oc(-n3cncn3)nc2c1
InChIInChI=1S/C9H6N4O/c1-2-4-8-7(3-1)12-9(14-8)13-6-10-5-11-13/h1-6H
InChIKeyMWVVLUGDCGDNRB-UHFFFAOYSA-N
MW186.17 g/mol
LogP1.41
Rot. Bonds1

About 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole

2-(1,2,4-triazol-1-yl)-1,3-benzoxazole (PubChem CID 1204337) has the molecular formula C9H6N4O and a molecular weight of 186.17 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)-1,3-benzoxazole
PubChem CID1204337
Molecular FormulaC9H6N4O
Molecular Weight186.17 g/mol
Exact Mass186.05
IUPAC Name2-(1,2,4-triazol-1-yl)-1,3-benzoxazole
SMILESc1ccc2oc(-n3cncn3)nc2c1
InChIInChI=1S/C9H6N4O/c1-2-4-8-7(3-1)12-9(14-8)13-6-10-5-11-13/h1-6H
InChIKeyMWVVLUGDCGDNRB-UHFFFAOYSA-N
XLogP1.41
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole?
The IUPAC name of 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole (CID 1204337) is 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole is c1ccc2oc(-n3cncn3)nc2c1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole?
The InChIKey is MWVVLUGDCGDNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O/c1-2-4-8-7(3-1)12-9(14-8)13-6-10-5-11-13/h1-6H.
What are the key properties of 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole?
2-(1,2,4-triazol-1-yl)-1,3-benzoxazole has a molecular weight of 186.17 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 1204337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).