1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

C21H24N6 — CID 119142283

IUPAC1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(Cn2cncn2)cc1)Nc1cccc2c1CCCC2
InChIInChI=1S/C21H24N6/c22-21(26-20-7-3-5-18-4-1-2-6-19(18)20)24-12-16-8-10-17(11-9-16)13-27-15-23-14-25-27/h3,5,7-11,14-15H,1-2,4,6,12-13H2,(H3,22,24,26)
InChIKeyLPYOWSCFFUNSGA-UHFFFAOYSA-N
MW360.47 g/mol
LogP3.13
Rot. Bonds5

About 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine

1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 119142283) has the molecular formula C21H24N6 and a molecular weight of 360.47 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID119142283
Molecular FormulaC21H24N6
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(Cn2cncn2)cc1)Nc1cccc2c1CCCC2
InChIInChI=1S/C21H24N6/c22-21(26-20-7-3-5-18-4-1-2-6-19(18)20)24-12-16-8-10-17(11-9-16)13-27-15-23-14-25-27/h3,5,7-11,14-15H,1-2,4,6,12-13H2,(H3,22,24,26)
InChIKeyLPYOWSCFFUNSGA-UHFFFAOYSA-N
XLogP3.13
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.13
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-[[4-(dimethylamino)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720749
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720763
2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721412
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 122101566
4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111720979
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721055
2-[(4-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721211
2-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720591
2-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 119933993
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721534
2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720865

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine (CID 119142283) is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(Cn2cncn2)cc1)Nc1cccc2c1CCCC2.
What is the InChIKey of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is LPYOWSCFFUNSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6/c22-21(26-20-7-3-5-18-4-1-2-6-19(18)20)24-12-16-8-10-17(11-9-16)13-27-15-23-14-25-27/h3,5,7-11,14-15H,1-2,4,6,12-13H2,(H3,22,24,26).
What are the key properties of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine?
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 360.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 119142283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).