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

C17H26N6OS — CID 111651220

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCc1nnc(C/N=C(\NCCc2cccs2)NCC2CCCO2)n1C
InChIInChI=1S/C17H26N6OS/c1-13-21-22-16(23(13)2)12-20-17(19-11-14-5-3-9-24-14)18-8-7-15-6-4-10-25-15/h4,6,10,14H,3,5,7-9,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyPZJHRDHTRFYORT-UHFFFAOYSA-N
MW362.50 g/mol
LogP1.64
Rot. Bonds7

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111651220) has the molecular formula C17H26N6OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111651220
Molecular FormulaC17H26N6OS
Molecular Weight362.50 g/mol
Exact Mass362.19
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine
SMILESCc1nnc(C/N=C(\NCCc2cccs2)NCC2CCCO2)n1C
InChIInChI=1S/C17H26N6OS/c1-13-21-22-16(23(13)2)12-20-17(19-11-14-5-3-9-24-14)18-8-7-15-6-4-10-25-15/h4,6,10,14H,3,5,7-9,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyPZJHRDHTRFYORT-UHFFFAOYSA-N
XLogP1.64
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.64
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111407533
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111493682
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111493817
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111892822
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2,2-diphenylethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651787
1-[2-(3,4-diethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111541466
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethoxyethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111907354
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-hexyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111860538
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-(furan-2-ylmethoxy)propyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111658882
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-pyridin-2-ylethyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111349126
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111659216

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine (CID 111651220) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine is Cc1nnc(C/N=C(\NCCc2cccs2)NCC2CCCO2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is PZJHRDHTRFYORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6OS/c1-13-21-22-16(23(13)2)12-20-17(19-11-14-5-3-9-24-14)18-8-7-15-6-4-10-25-15/h4,6,10,14H,3,5,7-9,11-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 362.50 g/mol, XLogP of 1.64, 7 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-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111651220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).