1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C20H21N7S — CID 111015061

IUPAC1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1csc(-c2ccccc2)n1)NCc1nnc2ccccn12
InChIInChI=1S/C20H21N7S/c1-2-21-20(23-13-18-26-25-17-10-6-7-11-27(17)18)22-12-16-14-28-19(24-16)15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H2,21,22,23)
InChIKeyCCZKDVHSZDXAKA-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.11
Rot. Bonds6

About 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111015061) has the molecular formula C20H21N7S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111015061
Molecular FormulaC20H21N7S
Molecular Weight391.50 g/mol
Exact Mass391.16
IUPAC Name1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1csc(-c2ccccc2)n1)NCc1nnc2ccccn12
InChIInChI=1S/C20H21N7S/c1-2-21-20(23-13-18-26-25-17-10-6-7-11-27(17)18)22-12-16-14-28-19(24-16)15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H2,21,22,23)
InChIKeyCCZKDVHSZDXAKA-UHFFFAOYSA-N
XLogP3.11
TPSA79.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.11
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

2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014058
2-benzyl-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110954265
1-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015026
1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969621
1-ethyl-2-[(4-fluorophenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014953
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014715
1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 110978321
1-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016081
1-ethyl-3-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 110978320
1-ethyl-2-[(4-propan-2-yloxyphenyl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016519
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111013610
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015759

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111015061) is 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1csc(-c2ccccc2)n1)NCc1nnc2ccccn12.
What is the InChIKey of 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is CCZKDVHSZDXAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7S/c1-2-21-20(23-13-18-26-25-17-10-6-7-11-27(17)18)22-12-16-14-28-19(24-16)15-8-4-3-5-9-15/h3-11,14H,2,12-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 391.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111015061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).