N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C14H16N8O — CID 5419491

IUPACN-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)N/N=C/c3cn(C)nc3C)nc2n1
InChIInChI=1S/C14H16N8O/c1-8-5-9(2)22-14(16-8)17-12(20-22)13(23)18-15-6-11-7-21(4)19-10(11)3/h5-7H,1-4H3,(H,18,23)/b15-6+
InChIKeyXUZXAGPFVMTMIR-GIDUJCDVSA-N
MW312.34 g/mol
LogP0.55
Rot. Bonds3

About N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 5419491) has the molecular formula C14H16N8O and a molecular weight of 312.34 g/mol. Its IUPAC name is N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID5419491
Molecular FormulaC14H16N8O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC NameN-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)N/N=C/c3cn(C)nc3C)nc2n1
InChIInChI=1S/C14H16N8O/c1-8-5-9(2)22-14(16-8)17-12(20-22)13(23)18-15-6-11-7-21(4)19-10(11)3/h5-7H,1-4H3,(H,18,23)/b15-6+
InChIKeyXUZXAGPFVMTMIR-GIDUJCDVSA-N
XLogP0.55
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 5419491) is N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)N/N=C/c3cn(C)nc3C)nc2n1.
What is the InChIKey of N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is XUZXAGPFVMTMIR-GIDUJCDVSA-N. The full InChI is InChI=1S/C14H16N8O/c1-8-5-9(2)22-14(16-8)17-12(20-22)13(23)18-15-6-11-7-21(4)19-10(11)3/h5-7H,1-4H3,(H,18,23)/b15-6+.
What are the key properties of N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 312.34 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 5419491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).