1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine

C12H19N7S — CID 119163257

IUPAC1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCn1cncn1)NCc1sc(C)nc1C
InChIInChI=1S/C12H19N7S/c1-9-11(20-10(2)18-9)6-16-12(13-3)15-4-5-19-8-14-7-17-19/h7-8H,4-6H2,1-3H3,(H2,13,15,16)
InChIKeyZMISBVDLMNVZBT-UHFFFAOYSA-N
MW293.40 g/mol
LogP0.72
Rot. Bonds5

About 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine (PubChem CID 119163257) has the molecular formula C12H19N7S and a molecular weight of 293.40 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
PubChem CID119163257
Molecular FormulaC12H19N7S
Molecular Weight293.40 g/mol
Exact Mass293.14
IUPAC Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCn1cncn1)NCc1sc(C)nc1C
InChIInChI=1S/C12H19N7S/c1-9-11(20-10(2)18-9)6-16-12(13-3)15-4-5-19-8-14-7-17-19/h7-8H,4-6H2,1-3H3,(H2,13,15,16)
InChIKeyZMISBVDLMNVZBT-UHFFFAOYSA-N
XLogP0.72
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine
CID 50954365
2-[(3,5-Diethyl-1,2,4-triazol-1-yl)methyl]-4,5-dimethyl-1,3-thiazole
CID 71971971
N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 100049498
N-methyl-1-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]methanamine
CID 129396971
1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine
CID 129619067
1-butyl-3-isopropyl-5-(4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole
CID 131931088
2-Methyl-5-[[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]-4-(trifluoromethyl)-1,3-thiazole
CID 86791161
N-ethyl-4-methyl-5-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,3-thiazol-2-amine
CID 131938825
1-[[2-Methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-1,2,4-triazole-3-carbonitrile
CID 137982619
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine
CID 50968367
N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-amine
CID 56717631
5-Methyl-4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-1,3-thiazole
CID 67454581

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine?
The IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine (CID 119163257) is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine is C/N=C(\NCCn1cncn1)NCc1sc(C)nc1C.
What is the InChIKey of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine?
The InChIKey is ZMISBVDLMNVZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7S/c1-9-11(20-10(2)18-9)6-16-12(13-3)15-4-5-19-8-14-7-17-19/h7-8H,4-6H2,1-3H3,(H2,13,15,16).
What are the key properties of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine?
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine has a molecular weight of 293.40 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 119163257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).