1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

C10H10N6O2 — CID 79874869

IUPAC1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCn1cnnc1CCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C10H10N6O2/c1-15-6-12-14-8(15)2-3-16-5-7(4-11)9(17)13-10(16)18/h5-6H,2-3H2,1H3,(H,13,17,18)
InChIKeySROAPQRFTRBHRU-UHFFFAOYSA-N
MW246.23 g/mol
LogP-1.22
Rot. Bonds3

About 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79874869) has the molecular formula C10H10N6O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79874869
Molecular FormulaC10H10N6O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCn1cnnc1CCn1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C10H10N6O2/c1-15-6-12-14-8(15)2-3-16-5-7(4-11)9(17)13-10(16)18/h5-6H,2-3H2,1H3,(H,13,17,18)
InChIKeySROAPQRFTRBHRU-UHFFFAOYSA-N
XLogP-1.22
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 79874869) is 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is Cn1cnnc1CCn1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is SROAPQRFTRBHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O2/c1-15-6-12-14-8(15)2-3-16-5-7(4-11)9(17)13-10(16)18/h5-6H,2-3H2,1H3,(H,13,17,18).
What are the key properties of 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 246.23 g/mol, XLogP of -1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79874869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).