3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine

C10H20N4S — CID 62579196

IUPAC3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine
SMILESCC(C)(C)CCNCCSc1ncn[nH]1
InChIInChI=1S/C10H20N4S/c1-10(2,3)4-5-11-6-7-15-9-12-8-13-14-9/h8,11H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyZYRIPOYRGLGYDL-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.92
Rot. Bonds6

About 3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine

3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine (PubChem CID 62579196) has the molecular formula C10H20N4S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine
PubChem CID62579196
Molecular FormulaC10H20N4S
Molecular Weight228.36 g/mol
Exact Mass228.14
IUPAC Name3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine
SMILESCC(C)(C)CCNCCSc1ncn[nH]1
InChIInChI=1S/C10H20N4S/c1-10(2,3)4-5-11-6-7-15-9-12-8-13-14-9/h8,11H,4-7H2,1-3H3,(H,12,13,14)
InChIKeyZYRIPOYRGLGYDL-UHFFFAOYSA-N
XLogP1.92
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(pyridin-2-ylmethyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 62579417
1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol
CID 64814027
N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 575336
2,2-dimethyl-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanimidamide
CID 65251853
3,3-dimethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]butan-1-amine
CID 62581571
2-methyl-6-propyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrimidin-4-amine
CID 131897110
3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine
CID 60697535
1H-1,2,4-triazol-5-ylsulfanylmethanamine
CID 67903702
N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine
CID 106808214
5-(methoxymethylsulfanyl)-1H-1,2,4-triazole
CID 21177764
N-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)prop-2-en-1-amine
CID 103068229
5-(9-bromononylsulfanyl)-1H-1,2,4-triazole
CID 105343439

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine (CID 62579196) is 3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine is CC(C)(C)CCNCCSc1ncn[nH]1.
What is the InChIKey of 3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine?
The InChIKey is ZYRIPOYRGLGYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4S/c1-10(2,3)4-5-11-6-7-15-9-12-8-13-14-9/h8,11H,4-7H2,1-3H3,(H,12,13,14).
What are the key properties of 3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine?
3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine has a molecular weight of 228.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butan-1-amine is sourced from PubChem (CID 62579196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).