1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C20H29N7S — CID 111013665

IUPAC1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(c1ccsc1)N(CC)CC
InChIInChI=1S/C20H29N7S/c1-4-21-20(23-14-19-25-24-18-9-7-8-11-27(18)19)22-13-17(26(5-2)6-3)16-10-12-28-15-16/h7-12,15,17H,4-6,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyLYCUIHPWDWJIRM-UHFFFAOYSA-N
MW399.57 g/mol
LogP2.93
Rot. Bonds9

About 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111013665) has the molecular formula C20H29N7S and a molecular weight of 399.57 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111013665
Molecular FormulaC20H29N7S
Molecular Weight399.57 g/mol
Exact Mass399.22
IUPAC Name1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2ccccn12)NCC(c1ccsc1)N(CC)CC
InChIInChI=1S/C20H29N7S/c1-4-21-20(23-14-19-25-24-18-9-7-8-11-27(18)19)22-13-17(26(5-2)6-3)16-10-12-28-15-16/h7-12,15,17H,4-6,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyLYCUIHPWDWJIRM-UHFFFAOYSA-N
XLogP2.93
TPSA69.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013664
1-ethyl-3-(2-thiophen-3-ylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111703534
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013662
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014977
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968115
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
1-ethyl-3-(2-methoxy-2-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013203
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111011131
N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111015641
1-ethyl-3-(2-thiophen-2-ylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015633
1-ethyl-3-nonyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015917
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111760194

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111013665) is 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2ccccn12)NCC(c1ccsc1)N(CC)CC.
What is the InChIKey of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is LYCUIHPWDWJIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7S/c1-4-21-20(23-14-19-25-24-18-9-7-8-11-27(18)19)22-13-17(26(5-2)6-3)16-10-12-28-15-16/h7-12,15,17H,4-6,13-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 399.57 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111013665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).