[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea

C8H8F3N7S — CID 135360834

IUPAC[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea
SMILESCc1cc(NNC(N)=S)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C8H8F3N7S/c1-3-2-4(15-16-6(12)19)18-7(13-3)14-5(17-18)8(9,10)11/h2,15H,1H3,(H3,12,16,19)
InChIKeyNKFUNWMGDCTBBU-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.61
Rot. Bonds2

About [[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea

[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea (PubChem CID 135360834) has the molecular formula C8H8F3N7S and a molecular weight of 291.26 g/mol. Its IUPAC name is [[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea.

Molecular Properties

Compound Name[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea
PubChem CID135360834
Molecular FormulaC8H8F3N7S
Molecular Weight291.26 g/mol
Exact Mass291.05
IUPAC Name[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea
SMILESCc1cc(NNC(N)=S)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C8H8F3N7S/c1-3-2-4(15-16-6(12)19)18-7(13-3)14-5(17-18)8(9,10)11/h2,15H,1H3,(H3,12,16,19)
InChIKeyNKFUNWMGDCTBBU-UHFFFAOYSA-N
XLogP0.61
TPSA93.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea?
The IUPAC name of [[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea (CID 135360834) is [[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea.
What is the SMILES notation for [[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea?
The canonical SMILES for [[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea is Cc1cc(NNC(N)=S)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of [[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea?
The InChIKey is NKFUNWMGDCTBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N7S/c1-3-2-4(15-16-6(12)19)18-7(13-3)14-5(17-18)8(9,10)11/h2,15H,1H3,(H3,12,16,19).
What are the key properties of [[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea?
[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea has a molecular weight of 291.26 g/mol, XLogP of 0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]thiourea is sourced from PubChem (CID 135360834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).