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

C13H17F3N8S — CID 21279766

IUPAC1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1nc(CCCSc2nccc(N/C(N)=N/CC(F)(F)F)n2)n[nH]1
InChIInChI=1S/C13H17F3N8S/c1-8-20-10(24-23-8)3-2-6-25-12-18-5-4-9(22-12)21-11(17)19-7-13(14,15)16/h4-5H,2-3,6-7H2,1H3,(H,20,23,24)(H3,17,18,19,21,22)
InChIKeySCYOHBHVGQTZQP-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.92
Rot. Bonds7

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

1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 21279766) has the molecular formula C13H17F3N8S and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID21279766
Molecular FormulaC13H17F3N8S
Molecular Weight374.40 g/mol
Exact Mass374.12
IUPAC Name1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine
SMILESCc1nc(CCCSc2nccc(N/C(N)=N/CC(F)(F)F)n2)n[nH]1
InChIInChI=1S/C13H17F3N8S/c1-8-20-10(24-23-8)3-2-6-25-12-18-5-4-9(22-12)21-11(17)19-7-13(14,15)16/h4-5H,2-3,6-7H2,1H3,(H,20,23,24)(H3,17,18,19,21,22)
InChIKeySCYOHBHVGQTZQP-UHFFFAOYSA-N
XLogP1.92
TPSA117.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.92
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'}

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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-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine (CID 21279766) is 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine is Cc1nc(CCCSc2nccc(N/C(N)=N/CC(F)(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-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is SCYOHBHVGQTZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N8S/c1-8-20-10(24-23-8)3-2-6-25-12-18-5-4-9(22-12)21-11(17)19-7-13(14,15)16/h4-5H,2-3,6-7H2,1H3,(H,20,23,24)(H3,17,18,19,21,22).
What are the key properties of 1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propylsulfanyl]pyrimidin-4-yl]-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 374.40 g/mol, XLogP of 1.92, 7 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-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 21279766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).