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

C19H20N6 — CID 111071811

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(-n2cncn2)cc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H20N6/c20-19(24-17-7-6-15-2-1-3-16(15)10-17)22-11-14-4-8-18(9-5-14)25-13-21-12-23-25/h4-10,12-13H,1-3,11H2,(H3,20,22,24)
InChIKeyMRXZWYHEHZEFEJ-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.68
Rot. Bonds4

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

1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111071811) has the molecular formula C19H20N6 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111071811
Molecular FormulaC19H20N6
Molecular Weight332.41 g/mol
Exact Mass332.17
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(-n2cncn2)cc1)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H20N6/c20-19(24-17-7-6-15-2-1-3-16(15)10-17)22-11-14-4-8-18(9-5-14)25-13-21-12-23-25/h4-10,12-13H,1-3,11H2,(H3,20,22,24)
InChIKeyMRXZWYHEHZEFEJ-UHFFFAOYSA-N
XLogP2.68
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.68
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-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
CID 119118251
1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111071830
2-benzyl-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
CID 111022842
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111089241
1-(2,3-dihydro-1H-inden-5-yl)-2-[(6-methyl-3-pyridinyl)methyl]guanidine
CID 119118827
1-(2,3-dihydro-1H-inden-5-yl)-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111721769
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate
CID 111066305
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033531
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111079793
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 119147450
methyl N-[4-[[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111066304
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065936

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111071811) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(-n2cncn2)cc1)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is MRXZWYHEHZEFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6/c20-19(24-17-7-6-15-2-1-3-16(15)10-17)22-11-14-4-8-18(9-5-14)25-13-21-12-23-25/h4-10,12-13H,1-3,11H2,(H3,20,22,24).
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 332.41 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111071811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).