1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine

C14H18F4N8S — CID 21279817

IUPAC1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine
SMILESCc1nc(CCCSc2nccc(N/C(N)=N/CC(F)(F)C(F)F)n2)n[nH]1
InChIInChI=1S/C14H18F4N8S/c1-8-22-10(26-25-8)3-2-6-27-13-20-5-4-9(24-13)23-12(19)21-7-14(17,18)11(15)16/h4-5,11H,2-3,6-7H2,1H3,(H,22,25,26)(H3,19,20,21,23,24)
InChIKeySTWXLUWBOMCWFE-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.26
Rot. Bonds9

About 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine

1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine (PubChem CID 21279817) has the molecular formula C14H18F4N8S and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine
PubChem CID21279817
Molecular FormulaC14H18F4N8S
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC Name1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine
SMILESCc1nc(CCCSc2nccc(N/C(N)=N/CC(F)(F)C(F)F)n2)n[nH]1
InChIInChI=1S/C14H18F4N8S/c1-8-22-10(26-25-8)3-2-6-27-13-20-5-4-9(24-13)23-12(19)21-7-14(17,18)11(15)16/h4-5,11H,2-3,6-7H2,1H3,(H,22,25,26)(H3,19,20,21,23,24)
InChIKeySTWXLUWBOMCWFE-UHFFFAOYSA-N
XLogP2.26
TPSA117.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
The IUPAC name of 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine (CID 21279817) is 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine.
What is the SMILES notation for 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
The canonical SMILES for 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine is Cc1nc(CCCSc2nccc(N/C(N)=N/CC(F)(F)C(F)F)n2)n[nH]1.
What is the InChIKey of 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
The InChIKey is STWXLUWBOMCWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4N8S/c1-8-22-10(26-25-8)3-2-6-27-13-20-5-4-9(24-13)23-12(19)21-7-14(17,18)11(15)16/h4-5,11H,2-3,6-7H2,1H3,(H,22,25,26)(H3,19,20,21,23,24).
What are the key properties of 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine?
1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine has a molecular weight of 406.41 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,3,3-tetrafluoropropyl)guanidine is sourced from PubChem (CID 21279817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).