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

C16H24N6O — CID 111491382

IUPAC1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine
SMILESCc1nnc(C/N=C(\NCc2ccco2)NC2CCCC2)n1C
InChIInChI=1S/C16H24N6O/c1-12-20-21-15(22(12)2)11-18-16(19-13-6-3-4-7-13)17-10-14-8-5-9-23-14/h5,8-9,13H,3-4,6-7,10-11H2,1-2H3,(H2,17,18,19)
InChIKeyLBCDXDSCIOGKAP-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.89
Rot. Bonds5

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

1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine (PubChem CID 111491382) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine
PubChem CID111491382
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine
SMILESCc1nnc(C/N=C(\NCc2ccco2)NC2CCCC2)n1C
InChIInChI=1S/C16H24N6O/c1-12-20-21-15(22(12)2)11-18-16(19-13-6-3-4-7-13)17-10-14-8-5-9-23-14/h5,8-9,13H,3-4,6-7,10-11H2,1-2H3,(H2,17,18,19)
InChIKeyLBCDXDSCIOGKAP-UHFFFAOYSA-N
XLogP1.89
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine with MolForge

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111491377
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603257
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111491375
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119116589
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2-diphenylethyl)guanidine
CID 111357370
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111841410
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111495747
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 111491774
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199915
1-cyclopentyl-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110991138
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethoxyethyl)guanidine
CID 111885205
1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111217765

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine?
The IUPAC name of 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine (CID 111491382) is 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine?
The canonical SMILES for 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine is Cc1nnc(C/N=C(\NCc2ccco2)NC2CCCC2)n1C.
What is the InChIKey of 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine?
The InChIKey is LBCDXDSCIOGKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O/c1-12-20-21-15(22(12)2)11-18-16(19-13-6-3-4-7-13)17-10-14-8-5-9-23-14/h5,8-9,13H,3-4,6-7,10-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine?
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine has a molecular weight of 316.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine is sourced from PubChem (CID 111491382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).