N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine

C14H26N4O2S — CID 107052855

IUPACN-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine
SMILESCn1cc(CC(CNC(C)(C)C)C2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C14H26N4O2S/c1-14(2,3)15-8-12(7-13-9-18(4)17-16-13)11-5-6-21(19,20)10-11/h9,11-12,15H,5-8,10H2,1-4H3
InChIKeyOHVRBZCMMBMXSQ-UHFFFAOYSA-N
MW314.46 g/mol
LogP0.80
Rot. Bonds5

About N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine

N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine (PubChem CID 107052855) has the molecular formula C14H26N4O2S and a molecular weight of 314.46 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine
PubChem CID107052855
Molecular FormulaC14H26N4O2S
Molecular Weight314.46 g/mol
Exact Mass314.18
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine
SMILESCn1cc(CC(CNC(C)(C)C)C2CCS(=O)(=O)C2)nn1
InChIInChI=1S/C14H26N4O2S/c1-14(2,3)15-8-12(7-13-9-18(4)17-16-13)11-5-6-21(19,20)10-11/h9,11-12,15H,5-8,10H2,1-4H3
InChIKeyOHVRBZCMMBMXSQ-UHFFFAOYSA-N
XLogP0.80
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine with MolForge

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propanoic acid
CID 107045098
1-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propan-2-ol
CID 107065641
N-tert-butyl-2-[(1-methyltriazol-4-yl)methyl]butan-1-amine
CID 107052932
2-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
CID 62529848
2-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107052846
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine
CID 79430969
2-cyclopentyl-3-(1-methyltriazol-4-yl)propan-1-ol
CID 107057890
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 79431591
[1-(4-tert-butylcyclohexyl)-2-(1-methyltriazol-4-yl)ethyl]hydrazine
CID 107066160
2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-3-(2-methyltetrazol-5-yl)propan-1-amine
CID 107053129
1-(1,1-dioxothian-2-yl)-2-(1-methyltriazol-4-yl)ethanol
CID 107065689
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107064052

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine (CID 107052855) is N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine is Cn1cc(CC(CNC(C)(C)C)C2CCS(=O)(=O)C2)nn1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine?
The InChIKey is OHVRBZCMMBMXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S/c1-14(2,3)15-8-12(7-13-9-18(4)17-16-13)11-5-6-21(19,20)10-11/h9,11-12,15H,5-8,10H2,1-4H3.
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine?
N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine has a molecular weight of 314.46 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107052855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).