1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C13H16F3N7S — CID 111615465

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCc1nnc2n1CCC2
InChIInChI=1S/C13H16F3N7S/c1-17-12(18-5-10-22-21-9-3-2-4-23(9)10)19-6-11-20-8(7-24-11)13(14,15)16/h7H,2-6H2,1H3,(H2,17,18,19)
InChIKeyGMDRHWGZIVLLEU-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.56
Rot. Bonds4

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111615465) has the molecular formula C13H16F3N7S and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111615465
Molecular FormulaC13H16F3N7S
Molecular Weight359.38 g/mol
Exact Mass359.11
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCc1nnc2n1CCC2
InChIInChI=1S/C13H16F3N7S/c1-17-12(18-5-10-22-21-9-3-2-4-23(9)10)19-6-11-20-8(7-24-11)13(14,15)16/h7H,2-6H2,1H3,(H2,17,18,19)
InChIKeyGMDRHWGZIVLLEU-UHFFFAOYSA-N
XLogP1.56
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.56
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

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 71893483
2-(5-Methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-4-(trifluoromethyl)-1,3-thiazole
CID 140912410
2-[2-[4-(2-Methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 84591083
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 86801847
2-[(2S)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 97236604
2-[(2R)-2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 97236605
(1R)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 99856598
(1S)-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 99856599
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 109853138
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 109853139
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 109853140
2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 109853141

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111615465) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(\NCc1nc(C(F)(F)F)cs1)NCc1nnc2n1CCC2.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is GMDRHWGZIVLLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N7S/c1-17-12(18-5-10-22-21-9-3-2-4-23(9)10)19-6-11-20-8(7-24-11)13(14,15)16/h7H,2-6H2,1H3,(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)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 359.38 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111615465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).