5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C13H12N6OS — CID 6866051

IUPAC5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)N/N=C/c3cccs3)nc2n1
InChIInChI=1S/C13H12N6OS/c1-8-6-9(2)19-13(15-8)16-11(18-19)12(20)17-14-7-10-4-3-5-21-10/h3-7H,1-2H3,(H,17,20)/b14-7+
InChIKeyQGTXCTSJVZRBKJ-VGOFMYFVSA-N
MW300.35 g/mol
LogP1.57
Rot. Bonds3

About 5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 6866051) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is 5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID6866051
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)N/N=C/c3cccs3)nc2n1
InChIInChI=1S/C13H12N6OS/c1-8-6-9(2)19-13(15-8)16-11(18-19)12(20)17-14-7-10-4-3-5-21-10/h3-7H,1-2H3,(H,17,20)/b14-7+
InChIKeyQGTXCTSJVZRBKJ-VGOFMYFVSA-N
XLogP1.57
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 6866051) is 5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)N/N=C/c3cccs3)nc2n1.
What is the InChIKey of 5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is QGTXCTSJVZRBKJ-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H12N6OS/c1-8-6-9(2)19-13(15-8)16-11(18-19)12(20)17-14-7-10-4-3-5-21-10/h3-7H,1-2H3,(H,17,20)/b14-7+.
What are the key properties of 5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?
5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 300.35 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-N-[(E)-thiophen-2-ylmethylideneamino]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 6866051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).