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

C17H30F3N7 — CID 109379190

IUPACN-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H30F3N7/c1-5-6-7-21-16(22-12-15-24-23-14(3)25(15)4)27-10-8-26(9-11-27)13(2)17(18,19)20/h13H,5-12H2,1-4H3,(H,21,22)
InChIKeyNIWCGEYYPYDIDS-UHFFFAOYSA-N
MW389.47 g/mol
LogP1.94
Rot. Bonds6

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

N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109379190) has the molecular formula C17H30F3N7 and a molecular weight of 389.47 g/mol. Its IUPAC name is N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109379190
Molecular FormulaC17H30F3N7
Molecular Weight389.47 g/mol
Exact Mass389.25
IUPAC NameN-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H30F3N7/c1-5-6-7-21-16(22-12-15-24-23-14(3)25(15)4)27-10-8-26(9-11-27)13(2)17(18,19)20/h13H,5-12H2,1-4H3,(H,21,22)
InChIKeyNIWCGEYYPYDIDS-UHFFFAOYSA-N
XLogP1.94
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(2,2,2-trifluoroethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
CID 62588062
2-[(dimethyl-1H-1,2,4-triazol-1-yl)methyl]piperidine
CID 54592632
4-(3,5-Dimethyl-4H-1,2,4-triazol-4-yl)piperidine
CID 44721353
6-methyl-3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
CID 69363923
N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpiperidin-3-amine
CID 56702202
8-Methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine
CID 53393362
1-[(5-ethyl-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperazine
CID 54592592
8-methyl-3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine dihydrochloride
CID 137951311
(cis-3-{4-ethyl-5-[(4-fluoropiperidin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}cyclobutyl)amine
CID 91770191
(2S)-2-[3-isobutyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]piperidine
CID 131942532
5-Methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 24777182
5,8-Dimethyl-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine, hydrochloride
CID 24777310

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of 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) is N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCCCN/C(=N\Cc1nnc(C)n1C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is NIWCGEYYPYDIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N7/c1-5-6-7-21-16(22-12-15-24-23-14(3)25(15)4)27-10-8-26(9-11-27)13(2)17(18,19)20/h13H,5-12H2,1-4H3,(H,21,22).
What are the key properties of N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 389.47 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109379190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).