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

C16H20Cl2N6 — CID 111072699

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCC(N/C(N)=N/Cc1nnc2n1CCCC2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H20Cl2N6/c1-10(12-6-5-11(17)8-13(12)18)21-16(19)20-9-15-23-22-14-4-2-3-7-24(14)15/h5-6,8,10H,2-4,7,9H2,1H3,(H3,19,20,21)
InChIKeyCXRXGUFSEVUZIX-UHFFFAOYSA-N
MW367.28 g/mol
LogP3.09
Rot. Bonds4

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

1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111072699) has the molecular formula C16H20Cl2N6 and a molecular weight of 367.28 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111072699
Molecular FormulaC16H20Cl2N6
Molecular Weight367.28 g/mol
Exact Mass366.11
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCC(N/C(N)=N/Cc1nnc2n1CCCC2)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H20Cl2N6/c1-10(12-6-5-11(17)8-13(12)18)21-16(19)20-9-15-23-22-14-4-2-3-7-24(14)15/h5-6,8,10H,2-4,7,9H2,1H3,(H3,19,20,21)
InChIKeyCXRXGUFSEVUZIX-UHFFFAOYSA-N
XLogP3.09
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039217
1-[1-(2,4-dichlorophenyl)ethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111310291
1-[1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111031706
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041260
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070289
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066072
1-[1-(2,4-dichlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059818
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081499
2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
CID 122099364
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
CID 111811842
1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057144
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111086387

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111072699) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CC(N/C(N)=N/Cc1nnc2n1CCCC2)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is CXRXGUFSEVUZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N6/c1-10(12-6-5-11(17)8-13(12)18)21-16(19)20-9-15-23-22-14-4-2-3-7-24(14)15/h5-6,8,10H,2-4,7,9H2,1H3,(H3,19,20,21).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 367.28 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111072699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).