1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C13H14N10O — CID 90626672

IUPAC1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ncn[nH]1)N1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C13H14N10O/c24-13(12-17-8-18-20-12)22-3-1-21(2-4-22)10-5-11(16-7-15-10)23-9-14-6-19-23/h5-9H,1-4H2,(H,17,18,20)
InChIKeyQDEBOYZBQGCKHZ-UHFFFAOYSA-N
MW326.32 g/mol
LogP-0.86
Rot. Bonds3

About 1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 90626672) has the molecular formula C13H14N10O and a molecular weight of 326.32 g/mol. Its IUPAC name is 1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID90626672
Molecular FormulaC13H14N10O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ncn[nH]1)N1CCN(c2cc(-n3cncn3)ncn2)CC1
InChIInChI=1S/C13H14N10O/c24-13(12-17-8-18-20-12)22-3-1-21(2-4-22)10-5-11(16-7-15-10)23-9-14-6-19-23/h5-9H,1-4H2,(H,17,18,20)
InChIKeyQDEBOYZBQGCKHZ-UHFFFAOYSA-N
XLogP-0.86
TPSA121.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121146117
(2-fluorophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626449
[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 90626680
(6-methoxypyridazin-3-yl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626687
(5-thiophen-2-yl-1H-pyrazol-3-yl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626568
2-cyclohexyl-1-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90626424
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626483
(6-ethoxy-3-pyridinyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626676
(4-chloro-3-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626595
(2-chloro-4-nitrophenyl)-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90626618
1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 90600379
4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 90600459

Frequently Asked Questions

What is the IUPAC name of 1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 90626672) is 1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1ncn[nH]1)N1CCN(c2cc(-n3cncn3)ncn2)CC1.
What is the InChIKey of 1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is QDEBOYZBQGCKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N10O/c24-13(12-17-8-18-20-12)22-3-1-21(2-4-22)10-5-11(16-7-15-10)23-9-14-6-19-23/h5-9H,1-4H2,(H,17,18,20).
What are the key properties of 1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 326.32 g/mol, XLogP of -0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2,4-triazol-5-yl-[4-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 90626672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).