methyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate

C13H11N5O3S — CID 2480016

IUPACmethyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C13H11N5O3S/c1-7-3-5-14-13-16-10(17-18(7)13)11(19)15-8-4-6-22-9(8)12(20)21-2/h3-6H,1-2H3,(H,15,19)
InChIKeyDPKIQJQIAMEQJM-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.53
Rot. Bonds3

About methyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate

methyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 2480016) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is methyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate
PubChem CID2480016
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC Namemethyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C13H11N5O3S/c1-7-3-5-14-13-16-10(17-18(7)13)11(19)15-8-4-6-22-9(8)12(20)21-2/h3-6H,1-2H3,(H,15,19)
InChIKeyDPKIQJQIAMEQJM-UHFFFAOYSA-N
XLogP1.53
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate (CID 2480016) is methyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1nc2nccc(C)n2n1.
What is the InChIKey of methyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is DPKIQJQIAMEQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S/c1-7-3-5-14-13-16-10(17-18(7)13)11(19)15-8-4-6-22-9(8)12(20)21-2/h3-6H,1-2H3,(H,15,19).
What are the key properties of methyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate?
methyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 317.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2480016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).