1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

C19H22F3N7S — CID 111688882

IUPAC1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C19H22F3N7S/c1-2-24-18(25-7-6-17-28-16(11-30-17)19(20,21)22)26-9-14-4-3-5-15(8-14)10-29-13-23-12-27-29/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H2,24,25,26)
InChIKeyWXWLOZOHHQVHIX-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.10
Rot. Bonds8

About 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111688882) has the molecular formula C19H22F3N7S and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111688882
Molecular FormulaC19H22F3N7S
Molecular Weight437.50 g/mol
Exact Mass437.16
IUPAC Name1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C19H22F3N7S/c1-2-24-18(25-7-6-17-28-16(11-30-17)19(20,21)22)26-9-14-4-3-5-15(8-14)10-29-13-23-12-27-29/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H2,24,25,26)
InChIKeyWXWLOZOHHQVHIX-UHFFFAOYSA-N
XLogP3.10
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.10
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-[5-[[1-[(2,6-Difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methylthiazol-2-yl)ethanol
CID 72713536
N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53568178
N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53579583
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-amine
CID 53581885
2-Phenyl-4-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 53586270
2-Benzyl-4-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 53586919
2-Phenyl-4-[[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-thiazole
CID 53612047
4-(4-fluorophenyl)-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiazol-2-amine
CID 66572646
4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiazol-2-amine
CID 66572760
N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]-4-(4-fluorophenyl)thiazol-2-amine
CID 66572994
4-[3,5-bis(trifluoromethyl)phenyl]-N-[(E)-[1-[3,5-bis(trifluoromethyl)phenyl]-2-(1,2,4-triazol-1-yl)ethylidene]amino]thiazol-2-amine
CID 66573099
4-methyl-3-(methylsulfanyl)-5-{2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}-4H-1,2,4-triazole
CID 1478848

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111688882) is 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is WXWLOZOHHQVHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N7S/c1-2-24-18(25-7-6-17-28-16(11-30-17)19(20,21)22)26-9-14-4-3-5-15(8-14)10-29-13-23-12-27-29/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 437.50 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111688882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).