[1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine

C12H22F3N5O — CID 103151667

IUPAC[1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
SMILESCC(C)Cn1ncnc1CC(CCOCC(F)(F)F)NN
InChIInChI=1S/C12H22F3N5O/c1-9(2)6-20-11(17-8-18-20)5-10(19-16)3-4-21-7-12(13,14)15/h8-10,19H,3-7,16H2,1-2H3
InChIKeyXWTZVPYAAQHTFQ-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.28
Rot. Bonds9

About [1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine

[1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine (PubChem CID 103151667) has the molecular formula C12H22F3N5O and a molecular weight of 309.34 g/mol. Its IUPAC name is [1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine.

Molecular Properties

Compound Name[1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
PubChem CID103151667
Molecular FormulaC12H22F3N5O
Molecular Weight309.34 g/mol
Exact Mass309.18
IUPAC Name[1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
SMILESCC(C)Cn1ncnc1CC(CCOCC(F)(F)F)NN
InChIInChI=1S/C12H22F3N5O/c1-9(2)6-20-11(17-8-18-20)5-10(19-16)3-4-21-7-12(13,14)15/h8-10,19H,3-7,16H2,1-2H3
InChIKeyXWTZVPYAAQHTFQ-UHFFFAOYSA-N
XLogP1.28
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2,2-difluoroethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-yl]hydrazine
CID 103152003
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-ylhydrazine
CID 105201026
[1-(2-ethyl-1,2,4-triazol-3-yl)-4-propoxybutan-2-yl]hydrazine
CID 105318515
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(2,2,2-trifluoroethoxy)propan-2-ol
CID 103216913
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-propoxy-N-propylbutan-2-amine
CID 105160794
N-ethyl-4-(2-methoxyethoxy)-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 102928376
[4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-yl]hydrazine
CID 105317693
[4-(2-methoxyethoxy)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-yl]hydrazine
CID 102929979
[3-ethyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-yl]hydrazine
CID 105317619
[1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(2-methyl-1,3-thiazol-4-yl)propan-2-yl]hydrazine
CID 105214674
[4-methoxy-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-yl]hydrazine
CID 105206476
N,N-diethyl-3-hydrazinyl-2-methyl-4-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-2-amine
CID 105239298

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine?
The IUPAC name of [1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine (CID 103151667) is [1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine.
What is the SMILES notation for [1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine?
The canonical SMILES for [1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine is CC(C)Cn1ncnc1CC(CCOCC(F)(F)F)NN.
What is the InChIKey of [1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine?
The InChIKey is XWTZVPYAAQHTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N5O/c1-9(2)6-20-11(17-8-18-20)5-10(19-16)3-4-21-7-12(13,14)15/h8-10,19H,3-7,16H2,1-2H3.
What are the key properties of [1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine?
[1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine has a molecular weight of 309.34 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine is sourced from PubChem (CID 103151667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).