2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine

C17H30N6OS — CID 109437951

IUPAC2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCC2)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C17H30N6OS/c1-3-18-17(19-12-16-22-21-15-9-6-10-23(15)16)20-13-7-5-8-14(11-13)25(24)4-2/h13-14H,3-12H2,1-2H3,(H2,18,19,20)
InChIKeyNFJAICYZCJQUJD-UHFFFAOYSA-N
MW366.54 g/mol
LogP1.36
Rot. Bonds6

About 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine (PubChem CID 109437951) has the molecular formula C17H30N6OS and a molecular weight of 366.54 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
PubChem CID109437951
Molecular FormulaC17H30N6OS
Molecular Weight366.54 g/mol
Exact Mass366.22
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCC2)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C17H30N6OS/c1-3-18-17(19-12-16-22-21-15-9-6-10-23(15)16)20-13-7-5-8-14(11-13)25(24)4-2/h13-14H,3-12H2,1-2H3,(H2,18,19,20)
InChIKeyNFJAICYZCJQUJD-UHFFFAOYSA-N
XLogP1.36
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 51.36
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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 109440375
1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 110992009
1-ethyl-3-(4-hydroxycyclohexyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111189972
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 109439362
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109437999
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 109437998
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
CID 109438493
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide
CID 109437985
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 109437875
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
1-ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438543

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine (CID 109437951) is 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine is CCN/C(=N\Cc1nnc2n1CCC2)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The InChIKey is NFJAICYZCJQUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6OS/c1-3-18-17(19-12-16-22-21-15-9-6-10-23(15)16)20-13-7-5-8-14(11-13)25(24)4-2/h13-14H,3-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine has a molecular weight of 366.54 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine is sourced from PubChem (CID 109437951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).