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

C19H30N6S — CID 111946723

IUPAC1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCc1nnc(C/N=C(\NCCCC2CCCC2)NCc2cccs2)n1C
InChIInChI=1S/C19H30N6S/c1-15-23-24-18(25(15)2)14-22-19(21-13-17-10-6-12-26-17)20-11-5-9-16-7-3-4-8-16/h6,10,12,16H,3-5,7-9,11,13-14H2,1-2H3,(H2,20,21,22)
InChIKeyQXZATWRTXNROOI-UHFFFAOYSA-N
MW374.56 g/mol
LogP3.39
Rot. Bonds8

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

1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111946723) has the molecular formula C19H30N6S and a molecular weight of 374.56 g/mol. Its IUPAC name is 1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111946723
Molecular FormulaC19H30N6S
Molecular Weight374.56 g/mol
Exact Mass374.23
IUPAC Name1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCc1nnc(C/N=C(\NCCCC2CCCC2)NCc2cccs2)n1C
InChIInChI=1S/C19H30N6S/c1-15-23-24-18(25(15)2)14-22-19(21-13-17-10-6-12-26-17)20-11-5-9-16-7-3-4-8-16/h6,10,12,16H,3-5,7-9,11,13-14H2,1-2H3,(H2,20,21,22)
InChIKeyQXZATWRTXNROOI-UHFFFAOYSA-N
XLogP3.39
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111407533
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110974708
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111400665
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 119116095
1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111946943
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119116589
2-benzyl-1-(3-cyclohexylpropyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111947628
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutan-2-yl)-3-(thiophen-2-ylmethyl)guanidine
CID 111001401
2-benzyl-1-(4-cyclopentylbutyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111609014
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-2-thiophen-2-ylpropyl)-3-(thiophen-2-ylmethyl)guanidine
CID 111581826
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methylphenoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111277745

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111946723) is 1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine is Cc1nnc(C/N=C(\NCCCC2CCCC2)NCc2cccs2)n1C.
What is the InChIKey of 1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is QXZATWRTXNROOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6S/c1-15-23-24-18(25(15)2)14-22-19(21-13-17-10-6-12-26-17)20-11-5-9-16-7-3-4-8-16/h6,10,12,16H,3-5,7-9,11,13-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 374.56 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111946723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).