5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine

C10H21N5S — CID 114525530

IUPAC5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCCN(C)C
InChIInChI=1S/C10H21N5S/c1-8(2)15-9(11)12-13-10(15)16-7-5-6-14(3)4/h8H,5-7H2,1-4H3,(H2,11,12)
InChIKeyCIVOFMOHWCBOIX-UHFFFAOYSA-N
MW243.38 g/mol
LogP1.49
Rot. Bonds6

About 5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine

5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 114525530) has the molecular formula C10H21N5S and a molecular weight of 243.38 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID114525530
Molecular FormulaC10H21N5S
Molecular Weight243.38 g/mol
Exact Mass243.15
IUPAC Name5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCCCN(C)C
InChIInChI=1S/C10H21N5S/c1-8(2)15-9(11)12-13-10(15)16-7-5-6-14(3)4/h8H,5-7H2,1-4H3,(H2,11,12)
InChIKeyCIVOFMOHWCBOIX-UHFFFAOYSA-N
XLogP1.49
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine (CID 114525530) is 5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCCCN(C)C.
What is the InChIKey of 5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is CIVOFMOHWCBOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N5S/c1-8(2)15-9(11)12-13-10(15)16-7-5-6-14(3)4/h8H,5-7H2,1-4H3,(H2,11,12).
What are the key properties of 5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine?
5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 243.38 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 114525530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).