2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile

C10H5N5O — CID 68700136

IUPAC2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile
SMILESN#Cc1ccc2oc(-n3cncn3)nc2c1
InChIInChI=1S/C10H5N5O/c11-4-7-1-2-9-8(3-7)14-10(16-9)15-6-12-5-13-15/h1-3,5-6H
InChIKeyNSUJMPPYDLQFIB-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.28
Rot. Bonds1

About 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile

2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile (PubChem CID 68700136) has the molecular formula C10H5N5O and a molecular weight of 211.18 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile
PubChem CID68700136
Molecular FormulaC10H5N5O
Molecular Weight211.18 g/mol
Exact Mass211.05
IUPAC Name2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile
SMILESN#Cc1ccc2oc(-n3cncn3)nc2c1
InChIInChI=1S/C10H5N5O/c11-4-7-1-2-9-8(3-7)14-10(16-9)15-6-12-5-13-15/h1-3,5-6H
InChIKeyNSUJMPPYDLQFIB-UHFFFAOYSA-N
XLogP1.28
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile?
The IUPAC name of 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile (CID 68700136) is 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile is N#Cc1ccc2oc(-n3cncn3)nc2c1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile?
The InChIKey is NSUJMPPYDLQFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N5O/c11-4-7-1-2-9-8(3-7)14-10(16-9)15-6-12-5-13-15/h1-3,5-6H.
What are the key properties of 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile?
2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile has a molecular weight of 211.18 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-5-carbonitrile is sourced from PubChem (CID 68700136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).