2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline

C13H13N5S — CID 94673379

IUPAC2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline
SMILESCc1cc(Sc2ccccc2N)n2nc(C)nc2n1
InChIInChI=1S/C13H13N5S/c1-8-7-12(18-13(15-8)16-9(2)17-18)19-11-6-4-3-5-10(11)14/h3-7H,14H2,1-2H3
InChIKeyDIRKHJJEXDJLTE-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.47
Rot. Bonds2

About 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline

2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline (PubChem CID 94673379) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline.

Molecular Properties

Compound Name2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline
PubChem CID94673379
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline
SMILESCc1cc(Sc2ccccc2N)n2nc(C)nc2n1
InChIInChI=1S/C13H13N5S/c1-8-7-12(18-13(15-8)16-9(2)17-18)19-11-6-4-3-5-10(11)14/h3-7H,14H2,1-2H3
InChIKeyDIRKHJJEXDJLTE-UHFFFAOYSA-N
XLogP2.47
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline?
The IUPAC name of 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline (CID 94673379) is 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline.
What is the SMILES notation for 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline?
The canonical SMILES for 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline is Cc1cc(Sc2ccccc2N)n2nc(C)nc2n1.
What is the InChIKey of 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline?
The InChIKey is DIRKHJJEXDJLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-8-7-12(18-13(15-8)16-9(2)17-18)19-11-6-4-3-5-10(11)14/h3-7H,14H2,1-2H3.
What are the key properties of 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline?
2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline has a molecular weight of 271.35 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]aniline is sourced from PubChem (CID 94673379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).