4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile

C16H11N7O — CID 10591561

IUPAC4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc3nonc3c2)n2cnnc2)cc1
InChIInChI=1S/C16H11N7O/c17-8-12-1-4-14(5-2-12)23(22-10-18-19-11-22)9-13-3-6-15-16(7-13)21-24-20-15/h1-7,10-11H,9H2
InChIKeyANUQOPDETDHAPC-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.16
Rot. Bonds4

About 4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile

4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile (PubChem CID 10591561) has the molecular formula C16H11N7O and a molecular weight of 317.31 g/mol. Its IUPAC name is 4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile
PubChem CID10591561
Molecular FormulaC16H11N7O
Molecular Weight317.31 g/mol
Exact Mass317.10
IUPAC Name4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(N(Cc2ccc3nonc3c2)n2cnnc2)cc1
InChIInChI=1S/C16H11N7O/c17-8-12-1-4-14(5-2-12)23(22-10-18-19-11-22)9-13-3-6-15-16(7-13)21-24-20-15/h1-7,10-11H,9H2
InChIKeyANUQOPDETDHAPC-UHFFFAOYSA-N
XLogP2.16
TPSA96.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile?
The IUPAC name of 4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile (CID 10591561) is 4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile is N#Cc1ccc(N(Cc2ccc3nonc3c2)n2cnnc2)cc1.
What is the InChIKey of 4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile?
The InChIKey is ANUQOPDETDHAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N7O/c17-8-12-1-4-14(5-2-12)23(22-10-18-19-11-22)9-13-3-6-15-16(7-13)21-24-20-15/h1-7,10-11H,9H2.
What are the key properties of 4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile?
4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile has a molecular weight of 317.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,1,3-benzoxadiazol-5-ylmethyl(1,2,4-triazol-4-yl)amino]benzonitrile is sourced from PubChem (CID 10591561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).