1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine

C15H21N7 — CID 119116185

IUPAC1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine
SMILESCc1nnc(CN/C(=N\Cc2ccccn2)NC2CC2)n1C
InChIInChI=1S/C15H21N7/c1-11-20-21-14(22(11)2)10-18-15(19-12-6-7-12)17-9-13-5-3-4-8-16-13/h3-5,8,12H,6-7,9-10H2,1-2H3,(H2,17,18,19)
InChIKeyXHPDYMWUGDDEKH-UHFFFAOYSA-N
MW299.38 g/mol
LogP0.92
Rot. Bonds5

About 1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine

1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine (PubChem CID 119116185) has the molecular formula C15H21N7 and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine
PubChem CID119116185
Molecular FormulaC15H21N7
Molecular Weight299.38 g/mol
Exact Mass299.19
IUPAC Name1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine
SMILESCc1nnc(CN/C(=N\Cc2ccccn2)NC2CC2)n1C
InChIInChI=1S/C15H21N7/c1-11-20-21-14(22(11)2)10-18-15(19-12-6-7-12)17-9-13-5-3-4-8-16-13/h3-5,8,12H,6-7,9-10H2,1-2H3,(H2,17,18,19)
InChIKeyXHPDYMWUGDDEKH-UHFFFAOYSA-N
XLogP0.92
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.92
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine (CID 119116185) is 1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine is Cc1nnc(CN/C(=N\Cc2ccccn2)NC2CC2)n1C.
What is the InChIKey of 1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine?
The InChIKey is XHPDYMWUGDDEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7/c1-11-20-21-14(22(11)2)10-18-15(19-12-6-7-12)17-9-13-5-3-4-8-16-13/h3-5,8,12H,6-7,9-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine?
1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine has a molecular weight of 299.38 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 119116185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).