1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

C16H22N6 — CID 111814480

IUPAC1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NC1CCCCC1
InChIInChI=1S/C16H22N6/c17-16(21-14-7-2-1-3-8-14)18-10-12-5-4-6-13(9-12)15-19-11-20-22-15/h4-6,9,11,14H,1-3,7-8,10H2,(H3,17,18,21)(H,19,20,22)
InChIKeyRNWAAMJHUOTASJ-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.21
Rot. Bonds4

About 1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine

1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (PubChem CID 111814480) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
PubChem CID111814480
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC Name1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NC1CCCCC1
InChIInChI=1S/C16H22N6/c17-16(21-14-7-2-1-3-8-14)18-10-12-5-4-6-13(9-12)15-19-11-20-22-15/h4-6,9,11,14H,1-3,7-8,10H2,(H3,17,18,21)(H,19,20,22)
InChIKeyRNWAAMJHUOTASJ-UHFFFAOYSA-N
XLogP2.21
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-cyclopropyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111414779
N'-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]piperidine-1-carboximidamide
CID 111814482
1-(2-methylpropyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814422
2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
CID 62367888
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795640
1-(4-butan-2-ylphenyl)-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111814478
1-cyclohexyl-2-[(3-nitrophenyl)methyl]guanidine
CID 62505388
1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 167864379
2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814467
1-cyclohexyl-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine;hydroiodide
CID 111071207
1-cyclohexyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111094714
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine (CID 111814480) is 1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is N/C(=N\Cc1cccc(-c2ncn[nH]2)c1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
The InChIKey is RNWAAMJHUOTASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6/c17-16(21-14-7-2-1-3-8-14)18-10-12-5-4-6-13(9-12)15-19-11-20-22-15/h4-6,9,11,14H,1-3,7-8,10H2,(H3,17,18,21)(H,19,20,22).
What are the key properties of 1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine?
1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine has a molecular weight of 298.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111814480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).