2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine

C12H22N6S — CID 110934983

IUPAC2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine
SMILESCSc1nnc(CCCN=C(N)N)n1C1CCCC1
InChIInChI=1S/C12H22N6S/c1-19-12-17-16-10(7-4-8-15-11(13)14)18(12)9-5-2-3-6-9/h9H,2-8H2,1H3,(H4,13,14,15)
InChIKeySTYSDSMCCBAQSQ-UHFFFAOYSA-N
MW282.42 g/mol
LogP1.32
Rot. Bonds6

About 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine

2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine (PubChem CID 110934983) has the molecular formula C12H22N6S and a molecular weight of 282.42 g/mol. Its IUPAC name is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine
PubChem CID110934983
Molecular FormulaC12H22N6S
Molecular Weight282.42 g/mol
Exact Mass282.16
IUPAC Name2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine
SMILESCSc1nnc(CCCN=C(N)N)n1C1CCCC1
InChIInChI=1S/C12H22N6S/c1-19-12-17-16-10(7-4-8-15-11(13)14)18(12)9-5-2-3-6-9/h9H,2-8H2,1H3,(H4,13,14,15)
InChIKeySTYSDSMCCBAQSQ-UHFFFAOYSA-N
XLogP1.32
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine?
The IUPAC name of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine (CID 110934983) is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine.
What is the SMILES notation for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine?
The canonical SMILES for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine is CSc1nnc(CCCN=C(N)N)n1C1CCCC1.
What is the InChIKey of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine?
The InChIKey is STYSDSMCCBAQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6S/c1-19-12-17-16-10(7-4-8-15-11(13)14)18(12)9-5-2-3-6-9/h9H,2-8H2,1H3,(H4,13,14,15).
What are the key properties of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine?
2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine has a molecular weight of 282.42 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]guanidine is sourced from PubChem (CID 110934983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).