N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C18H30F3N7O — CID 109376951

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCc1nnc(C/N=C(\NCC2CCCO2)N2CCN(C(C)C(F)(F)F)CC2)n1C
InChIInChI=1S/C18H30F3N7O/c1-13(18(19,20)21)27-6-8-28(9-7-27)17(22-11-15-5-4-10-29-15)23-12-16-25-24-14(2)26(16)3/h13,15H,4-12H2,1-3H3,(H,22,23)
InChIKeyWOGNUUNSXHRTJU-UHFFFAOYSA-N
MW417.48 g/mol
LogP1.32
Rot. Bonds5

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376951) has the molecular formula C18H30F3N7O and a molecular weight of 417.48 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376951
Molecular FormulaC18H30F3N7O
Molecular Weight417.48 g/mol
Exact Mass417.25
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCc1nnc(C/N=C(\NCC2CCCO2)N2CCN(C(C)C(F)(F)F)CC2)n1C
InChIInChI=1S/C18H30F3N7O/c1-13(18(19,20)21)27-6-8-28(9-7-27)17(22-11-15-5-4-10-29-15)23-12-16-25-24-14(2)26(16)3/h13,15H,4-12H2,1-3H3,(H,22,23)
InChIKeyWOGNUUNSXHRTJU-UHFFFAOYSA-N
XLogP1.32
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 51.32
H-Bond Donors ≤ 51
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-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1-(oxolan-2-yl)ethanamine
CID 86789618
7-[(4-methoxypyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 64576023
[5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]oxolan-2-yl]methanamine
CID 64580419
N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 75494226
5-methoxy-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-2-amine
CID 81093025
2-(oxolan-2-yl)-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanamine
CID 82839610
N-[[(2R)-oxolan-2-yl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 97785187
N-[[(2S)-oxolan-2-yl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxamide
CID 97785188
(2R,6R)-4-[[(2R)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 100698372
(2R,6R)-4-[[(2S)-1-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-2-yl]methyl]-2,6-dimethylmorpholine
CID 100698383
8-Propyl-3-(2,2,2-trifluoroethoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 103217900
5-methoxy-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentan-1-amine
CID 103391937

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376951) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is Cc1nnc(C/N=C(\NCC2CCCO2)N2CCN(C(C)C(F)(F)F)CC2)n1C.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is WOGNUUNSXHRTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3N7O/c1-13(18(19,20)21)27-6-8-28(9-7-27)17(22-11-15-5-4-10-29-15)23-12-16-25-24-14(2)26(16)3/h13,15H,4-12H2,1-3H3,(H,22,23).
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 417.48 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(oxolan-2-ylmethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).