5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C15H13N7O3 — CID 749044

IUPAC5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NN=Cc3ccc([N+](=O)[O-])cc3)nc2n1
InChIInChI=1S/C15H13N7O3/c1-9-7-10(2)21-15(17-9)18-13(20-21)14(23)19-16-8-11-3-5-12(6-4-11)22(24)25/h3-8H,1-2H3,(H,19,23)
InChIKeyWDICYECLTUKWAM-UHFFFAOYSA-N
MW339.32 g/mol
LogP1.41
Rot. Bonds4

About 5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 749044) has the molecular formula C15H13N7O3 and a molecular weight of 339.32 g/mol. Its IUPAC name is 5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID749044
Molecular FormulaC15H13N7O3
Molecular Weight339.32 g/mol
Exact Mass339.11
IUPAC Name5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NN=Cc3ccc([N+](=O)[O-])cc3)nc2n1
InChIInChI=1S/C15H13N7O3/c1-9-7-10(2)21-15(17-9)18-13(20-21)14(23)19-16-8-11-3-5-12(6-4-11)22(24)25/h3-8H,1-2H3,(H,19,23)
InChIKeyWDICYECLTUKWAM-UHFFFAOYSA-N
XLogP1.41
TPSA127.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5,7-dimethyl-N-[(Z)-(4-methylphenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 5397735
5,7-dimethyl-N-(pyridin-4-ylmethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 724863
N-[(4-ethoxyphenyl)methylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 725094
5,7-dimethyl-N-(pyridin-3-ylmethylideneamino)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 725033
5,7-dimethyl-N-[(Z)-(2-methylphenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 5397729
1,3-dimethyl-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 6873486
N-[(4-nitrophenyl)methylideneamino]-4,6-diphenylpyrimidine-2-carboxamide
CID 4230749
5,7-dimethyl-N-[[(Z)-3-phenylprop-2-enylidene]amino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 129440524
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807
N-[(Z)-1H-indol-3-ylmethylideneamino]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 136914820
5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760769
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 5126954

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 749044) is 5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)NN=Cc3ccc([N+](=O)[O-])cc3)nc2n1.
What is the InChIKey of 5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is WDICYECLTUKWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O3/c1-9-7-10(2)21-15(17-9)18-13(20-21)14(23)19-16-8-11-3-5-12(6-4-11)22(24)25/h3-8H,1-2H3,(H,19,23).
What are the key properties of 5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 339.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-N-[(4-nitrophenyl)methylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 749044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).