2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C15H26N6S — CID 111528129

IUPAC2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1nnc2n1CCCC2)NC1CCC(SC)C1
InChIInChI=1S/C15H26N6S/c1-16-15(18-11-6-7-12(9-11)22-2)17-10-14-20-19-13-5-3-4-8-21(13)14/h11-12H,3-10H2,1-2H3,(H2,16,17,18)
InChIKeyLSEXONNZCFVRHE-UHFFFAOYSA-N
MW322.48 g/mol
LogP1.56
Rot. Bonds4

About 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111528129) has the molecular formula C15H26N6S and a molecular weight of 322.48 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111528129
Molecular FormulaC15H26N6S
Molecular Weight322.48 g/mol
Exact Mass322.19
IUPAC Name2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1nnc2n1CCCC2)NC1CCC(SC)C1
InChIInChI=1S/C15H26N6S/c1-16-15(18-11-6-7-12(9-11)22-2)17-10-14-20-19-13-5-3-4-8-21(13)14/h11-12H,3-10H2,1-2H3,(H2,16,17,18)
InChIKeyLSEXONNZCFVRHE-UHFFFAOYSA-N
XLogP1.56
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 110958740
1-(cyclopropylmethyl)-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111869152
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109457308
2-methyl-1-(2-methylpropyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111179008
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528107
2-methyl-1-prop-2-enyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 110982299
2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 119117483
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529034
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528877
1-butyl-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111150388
1-butan-2-yl-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110945969
2-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111180132

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111528129) is 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is C/N=C(\NCc1nnc2n1CCCC2)NC1CCC(SC)C1.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is LSEXONNZCFVRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6S/c1-16-15(18-11-6-7-12(9-11)22-2)17-10-14-20-19-13-5-3-4-8-21(13)14/h11-12H,3-10H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 322.48 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111528129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).