N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C19H34F3N7S — CID 109379280

IUPACN'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCc1nnc(SC)n1CC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H34F3N7S/c1-14(2)13-29-16(25-26-18(29)30-5)7-6-8-24-17(23-4)28-11-9-27(10-12-28)15(3)19(20,21)22/h14-15H,6-13H2,1-5H3,(H,23,24)
InChIKeyOYBWJFFWUHVEHS-UHFFFAOYSA-N
MW449.59 g/mol
LogP2.73
Rot. Bonds8

About N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379280) has the molecular formula C19H34F3N7S and a molecular weight of 449.59 g/mol. Its IUPAC name is N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109379280
Molecular FormulaC19H34F3N7S
Molecular Weight449.59 g/mol
Exact Mass449.25
IUPAC NameN'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCCc1nnc(SC)n1CC(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C19H34F3N7S/c1-14(2)13-29-16(25-26-18(29)30-5)7-6-8-24-17(23-4)28-11-9-27(10-12-28)15(3)19(20,21)22/h14-15H,6-13H2,1-5H3,(H,23,24)
InChIKeyOYBWJFFWUHVEHS-UHFFFAOYSA-N
XLogP2.73
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(6S)-6-methyl-3-(trifluoromethylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 179054028
(6S)-6-methyl-3-(trifluoromethylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 179054029
1-[5-Methylsulfanyl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propan-2-amine
CID 83900937
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376472
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(3-methylsulfanylpropyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376473
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379189
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379190
N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379279
1-Ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471374
1-Ethyl-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471375
2-[3-(4-Cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473000
2-[3-(4-Cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473001

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109379280) is N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCCc1nnc(SC)n1CC(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is OYBWJFFWUHVEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F3N7S/c1-14(2)13-29-16(25-26-18(29)30-5)7-6-8-24-17(23-4)28-11-9-27(10-12-28)15(3)19(20,21)22/h14-15H,6-13H2,1-5H3,(H,23,24).
What are the key properties of N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 449.59 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).