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

C22H31N7S — CID 111375854

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine (PubChem CID 111375854) has the molecular formula C22H31N7S and a molecular weight of 425.61 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine
• PubChem CID: 111375854
• Molecular Formula: C22H31N7S
• Molecular Weight: 425.61 g/mol
• Exact Mass: 425.24
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine
• SMILES: Cc1nnc(C/N=C(/NCCCN(C)c2ccccc2)N(C)Cc2ccsc2)n1C
• InChI: InChI=1S/C22H31N7S/c1-18-25-26-21(29(18)4)15-24-22(28(3)16-19-11-14-30-17-19)23-12-8-13-27(2)20-9-6-5-7-10-20/h5-7,9-11,14,17H,8,12-13,15-16H2,1-4H3,(H,23,24)
• InChIKey: KURLPSIIOZHLSF-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 61.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.61
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine?

The IUPAC name of 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) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine.

What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine?

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine is Cc1nnc(C/N=C(/NCCCN(C)c2ccccc2)N(C)Cc2ccsc2)n1C.

What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine?

The InChIKey is KURLPSIIOZHLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7S/c1-18-25-26-21(29(18)4)15-24-22(28(3)16-19-11-14-30-17-19)23-12-8-13-27(2)20-9-6-5-7-10-20/h5-7,9-11,14,17H,8,12-13,15-16H2,1-4H3,(H,23,24).

What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine?

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine has a molecular weight of 425.61 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-[3-(N-methylanilino)propyl]-1-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111375854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).