1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

C20H22N6 — CID 119147450

IUPAC1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cccc(-n2cncn2)c1)Nc1cccc2c1CCCC2
InChIInChI=1S/C20H22N6/c21-20(25-19-10-4-7-16-6-1-2-9-18(16)19)23-12-15-5-3-8-17(11-15)26-14-22-13-24-26/h3-5,7-8,10-11,13-14H,1-2,6,9,12H2,(H3,21,23,25)
InChIKeyNFEWLTSTCBSLCW-UHFFFAOYSA-N
MW346.44 g/mol
LogP3.07
Rot. Bonds4

About 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine

1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 119147450) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID119147450
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cccc(-n2cncn2)c1)Nc1cccc2c1CCCC2
InChIInChI=1S/C20H22N6/c21-20(25-19-10-4-7-16-6-1-2-9-18(16)19)23-12-15-5-3-8-17(11-15)26-14-22-13-24-26/h3-5,7-8,10-11,13-14H,1-2,6,9,12H2,(H3,21,23,25)
InChIKeyNFEWLTSTCBSLCW-UHFFFAOYSA-N
XLogP3.07
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.07
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-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 119142283
1-cycloheptyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 167864379
2-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 119933993
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 122101566
2-[(2-imidazol-1-yl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721534
2-[(3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721212
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111071811
2-[(2-piperidin-1-yl-4-pyridinyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720865
2-[(4-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721211
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-[2-(1-phenylpyrazol-4-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720841

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 119147450) is 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is N/C(=N\Cc1cccc(-n2cncn2)c1)Nc1cccc2c1CCCC2.
What is the InChIKey of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is NFEWLTSTCBSLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6/c21-20(25-19-10-4-7-16-6-1-2-9-18(16)19)23-12-15-5-3-8-17(11-15)26-14-22-13-24-26/h3-5,7-8,10-11,13-14H,1-2,6,9,12H2,(H3,21,23,25).
What are the key properties of 1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 346.44 g/mol, XLogP of 3.07, 4 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-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 119147450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).