1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine

C17H23ClN6 — CID 111639910

IUPAC1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
SMILESCCn1cnnc1CN/C(=N\C)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H23ClN6/c1-3-24-12-22-23-15(24)10-20-16(19-2)21-11-17(7-8-17)13-5-4-6-14(18)9-13/h4-6,9,12H,3,7-8,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyXIKBWJYPTNGTAY-UHFFFAOYSA-N
MW346.87 g/mol
LogP2.35
Rot. Bonds6

About 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine (PubChem CID 111639910) has the molecular formula C17H23ClN6 and a molecular weight of 346.87 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
PubChem CID111639910
Molecular FormulaC17H23ClN6
Molecular Weight346.87 g/mol
Exact Mass346.17
IUPAC Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
SMILESCCn1cnnc1CN/C(=N\C)NCC1(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H23ClN6/c1-3-24-12-22-23-15(24)10-20-16(19-2)21-11-17(7-8-17)13-5-4-6-14(18)9-13/h4-6,9,12H,3,7-8,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyXIKBWJYPTNGTAY-UHFFFAOYSA-N
XLogP2.35
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.87
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855909
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852643
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111640003
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111639806
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111640134
1-[(4-chlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131994
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111639689
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111444506
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111640457
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111699239
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988222
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111572621

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine (CID 111639910) is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine is CCn1cnnc1CN/C(=N\C)NCC1(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
The InChIKey is XIKBWJYPTNGTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6/c1-3-24-12-22-23-15(24)10-20-16(19-2)21-11-17(7-8-17)13-5-4-6-14(18)9-13/h4-6,9,12H,3,7-8,10-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine?
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine has a molecular weight of 346.87 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111639910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).