bis(1-pyrimidin-4-yltriazol-4-yl)methanone

C13H8N10O — CID 150797462

IUPACbis(1-pyrimidin-4-yltriazol-4-yl)methanone
SMILESO=C(c1cn(-c2ccncn2)nn1)c1cn(-c2ccncn2)nn1
InChIInChI=1S/C13H8N10O/c24-13(9-5-22(20-18-9)11-1-3-14-7-16-11)10-6-23(21-19-10)12-2-4-15-8-17-12/h1-8H
InChIKeyKFDKFVJNESPKNE-UHFFFAOYSA-N
MW320.28 g/mol
LogP-0.34
Rot. Bonds4

About bis(1-pyrimidin-4-yltriazol-4-yl)methanone

bis(1-pyrimidin-4-yltriazol-4-yl)methanone (PubChem CID 150797462) has the molecular formula C13H8N10O and a molecular weight of 320.28 g/mol. Its IUPAC name is bis(1-pyrimidin-4-yltriazol-4-yl)methanone.

Molecular Properties

Compound Namebis(1-pyrimidin-4-yltriazol-4-yl)methanone
PubChem CID150797462
Molecular FormulaC13H8N10O
Molecular Weight320.28 g/mol
Exact Mass320.09
IUPAC Namebis(1-pyrimidin-4-yltriazol-4-yl)methanone
SMILESO=C(c1cn(-c2ccncn2)nn1)c1cn(-c2ccncn2)nn1
InChIInChI=1S/C13H8N10O/c24-13(9-5-22(20-18-9)11-1-3-14-7-16-11)10-6-23(21-19-10)12-2-4-15-8-17-12/h1-8H
InChIKeyKFDKFVJNESPKNE-UHFFFAOYSA-N
XLogP-0.34
TPSA130.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.28
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of bis(1-pyrimidin-4-yltriazol-4-yl)methanone?
The IUPAC name of bis(1-pyrimidin-4-yltriazol-4-yl)methanone (CID 150797462) is bis(1-pyrimidin-4-yltriazol-4-yl)methanone.
What is the SMILES notation for bis(1-pyrimidin-4-yltriazol-4-yl)methanone?
The canonical SMILES for bis(1-pyrimidin-4-yltriazol-4-yl)methanone is O=C(c1cn(-c2ccncn2)nn1)c1cn(-c2ccncn2)nn1.
What is the InChIKey of bis(1-pyrimidin-4-yltriazol-4-yl)methanone?
The InChIKey is KFDKFVJNESPKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N10O/c24-13(9-5-22(20-18-9)11-1-3-14-7-16-11)10-6-23(21-19-10)12-2-4-15-8-17-12/h1-8H.
What are the key properties of bis(1-pyrimidin-4-yltriazol-4-yl)methanone?
bis(1-pyrimidin-4-yltriazol-4-yl)methanone has a molecular weight of 320.28 g/mol, XLogP of -0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-pyrimidin-4-yltriazol-4-yl)methanone is sourced from PubChem (CID 150797462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).