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

C19H24N6S — CID 110951004

IUPAC1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCc1nnc(C/N=C(\NCc2cccs2)N(C)Cc2ccccc2)n1C
InChIInChI=1S/C19H24N6S/c1-15-22-23-18(25(15)3)13-21-19(20-12-17-10-7-11-26-17)24(2)14-16-8-5-4-6-9-16/h4-11H,12-14H2,1-3H3,(H,20,21)
InChIKeyUMDKJOPHHWRRON-UHFFFAOYSA-N
MW368.51 g/mol
LogP2.96
Rot. Bonds6

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

1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 110951004) has the molecular formula C19H24N6S and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine
PubChem CID110951004
Molecular FormulaC19H24N6S
Molecular Weight368.51 g/mol
Exact Mass368.18
IUPAC Name1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine
SMILESCc1nnc(C/N=C(\NCc2cccs2)N(C)Cc2ccccc2)n1C
InChIInChI=1S/C19H24N6S/c1-15-22-23-18(25(15)3)13-21-19(20-12-17-10-7-11-26-17)24(2)14-16-8-5-4-6-9-16/h4-11H,12-14H2,1-3H3,(H,20,21)
InChIKeyUMDKJOPHHWRRON-UHFFFAOYSA-N
XLogP2.96
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,3-bis(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260130
2-benzyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285013
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109385772
2-benzyl-1-[(3,4-dichlorophenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111306041
1-benzyl-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine;hydroiodide
CID 119115546
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111492671
1-tert-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 119116095
2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364010
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutan-2-yl)-3-(thiophen-2-ylmethyl)guanidine
CID 111001401
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111005412
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119116589
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine
CID 111375854

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine (CID 110951004) is 1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine is Cc1nnc(C/N=C(\NCc2cccs2)N(C)Cc2ccccc2)n1C.
What is the InChIKey of 1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is UMDKJOPHHWRRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6S/c1-15-22-23-18(25(15)3)13-21-19(20-12-17-10-7-11-26-17)24(2)14-16-8-5-4-6-9-16/h4-11H,12-14H2,1-3H3,(H,20,21).
What are the key properties of 1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine?
1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 368.51 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 110951004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).