2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine

C19H25N7S — CID 111349126

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCc1nnc(C/N=C(/NCCc2ccccn2)NCCc2cccs2)n1C
InChIInChI=1S/C19H25N7S/c1-15-24-25-18(26(15)2)14-23-19(22-12-9-17-7-5-13-27-17)21-11-8-16-6-3-4-10-20-16/h3-7,10,13H,8-9,11-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyAMLIHVQFVHRUIX-UHFFFAOYSA-N
MW383.53 g/mol
LogP2.10
Rot. Bonds8

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111349126) has the molecular formula C19H25N7S and a molecular weight of 383.53 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111349126
Molecular FormulaC19H25N7S
Molecular Weight383.53 g/mol
Exact Mass383.19
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCc1nnc(C/N=C(/NCCc2ccccn2)NCCc2cccs2)n1C
InChIInChI=1S/C19H25N7S/c1-15-24-25-18(26(15)2)14-23-19(22-12-9-17-7-5-13-27-17)21-11-8-16-6-3-4-10-20-16/h3-7,10,13H,8-9,11-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyAMLIHVQFVHRUIX-UHFFFAOYSA-N
XLogP2.10
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 52.10
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-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111493682
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-hexyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111860538
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111907354
1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111861019
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(N-methylanilino)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111194468
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,3-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(1-phenylethoxy)propyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111871655
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111651220
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111860345
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111753860
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111005412
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350194

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine (CID 111349126) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine is Cc1nnc(C/N=C(/NCCc2ccccn2)NCCc2cccs2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is AMLIHVQFVHRUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7S/c1-15-24-25-18(26(15)2)14-23-19(22-12-9-17-7-5-13-27-17)21-11-8-16-6-3-4-10-20-16/h3-7,10,13H,8-9,11-12,14H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 383.53 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111349126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).