1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine

C16H22N6O — CID 111020303

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1nnc2n1CCC2
InChIInChI=1S/C16H22N6O/c1-17-16(18-10-12-5-3-6-13(9-12)23-2)19-11-15-21-20-14-7-4-8-22(14)15/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H2,17,18,19)
InChIKeyAFTLAORTUJIXDI-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.10
Rot. Bonds5

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111020303) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111020303
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(OC)c1)NCc1nnc2n1CCC2
InChIInChI=1S/C16H22N6O/c1-17-16(18-10-12-5-3-6-13(9-12)23-2)19-11-15-21-20-14-7-4-8-22(14)15/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H2,17,18,19)
InChIKeyAFTLAORTUJIXDI-UHFFFAOYSA-N
XLogP1.10
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-methoxyphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111251427
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111202735
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111020614
1-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111347064
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111878749
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111501853
2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376339
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111020511
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111589280
1-(cyclopropylmethyl)-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methylguanidine
CID 111020585
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111217900
1-[(4-fluorophenyl)methyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111231949

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine (CID 111020303) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1cccc(OC)c1)NCc1nnc2n1CCC2.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is AFTLAORTUJIXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-17-16(18-10-12-5-3-6-13(9-12)23-2)19-11-15-21-20-14-7-4-8-22(14)15/h3,5-6,9H,4,7-8,10-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 314.39 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111020303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).