1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

C17H24N6 — CID 167864379

IUPAC1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cccc(-n2cncn2)c1)NC1CCCCCC1
InChIInChI=1S/C17H24N6/c18-17(22-15-7-3-1-2-4-8-15)20-11-14-6-5-9-16(10-14)23-13-19-12-21-23/h5-6,9-10,12-13,15H,1-4,7-8,11H2,(H3,18,20,22)
InChIKeyUVYVXUIGYFMMIT-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.39
Rot. Bonds4

About 1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 167864379) has the molecular formula C17H24N6 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID167864379
Molecular FormulaC17H24N6
Molecular Weight312.42 g/mol
Exact Mass312.21
IUPAC Name1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cccc(-n2cncn2)c1)NC1CCCCCC1
InChIInChI=1S/C17H24N6/c18-17(22-15-7-3-1-2-4-8-15)20-11-14-6-5-9-16(10-14)23-13-19-12-21-23/h5-6,9-10,12-13,15H,1-4,7-8,11H2,(H3,18,20,22)
InChIKeyUVYVXUIGYFMMIT-UHFFFAOYSA-N
XLogP2.39
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.39
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-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 119147450
2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
CID 62367888
1-cyclohexyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063308
1-cyclohexyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111049820
1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814480
ethyl 4-[[N'-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111071805
1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
CID 62505388
1-cyclohexyl-2-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 119119668
1-cyclohexyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111094714
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
1-cyclopentyl-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110990290
4-(4-chlorophenyl)-N'-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 119147445

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 167864379) is 1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is N/C(=N\Cc1cccc(-n2cncn2)c1)NC1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is UVYVXUIGYFMMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6/c18-17(22-15-7-3-1-2-4-8-15)20-11-14-6-5-9-16(10-14)23-13-19-12-21-23/h5-6,9-10,12-13,15H,1-4,7-8,11H2,(H3,18,20,22).
What are the key properties of 1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 312.42 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 167864379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).