3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine

C9H19N5S2 — CID 28915821

IUPAC3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine
SMILESCC(C)SCc1nnc(SCCCN)n1N
InChIInChI=1S/C9H19N5S2/c1-7(2)16-6-8-12-13-9(14(8)11)15-5-3-4-10/h7H,3-6,10-11H2,1-2H3
InChIKeyPRKMCSMYFIQKFC-UHFFFAOYSA-N
MW261.42 g/mol
LogP1.07
Rot. Bonds7

About 3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine

3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine (PubChem CID 28915821) has the molecular formula C9H19N5S2 and a molecular weight of 261.42 g/mol. Its IUPAC name is 3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine
PubChem CID28915821
Molecular FormulaC9H19N5S2
Molecular Weight261.42 g/mol
Exact Mass261.11
IUPAC Name3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine
SMILESCC(C)SCc1nnc(SCCCN)n1N
InChIInChI=1S/C9H19N5S2/c1-7(2)16-6-8-12-13-9(14(8)11)15-5-3-4-10/h7H,3-6,10-11H2,1-2H3
InChIKeyPRKMCSMYFIQKFC-UHFFFAOYSA-N
XLogP1.07
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.42
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminopropylsulfanyl)-5-(2-methylpropyl)-1,2,4-triazol-4-amine
CID 28915799
3-(3-aminopropylsulfanyl)-5-(ethylsulfanylmethyl)-1,2,4-triazol-4-amine
CID 28915819
3-(3-aminopropylsulfanyl)-5-butyl-1,2,4-triazol-4-amine
CID 28915797
2-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28915041
5-[[4-amino-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 28914672
4-amino-3-(3-aminopropylsulfanyl)-1,2,4-triazin-5-one
CID 28915719
3-(2-aminoethylsulfanyl)-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-4-amine
CID 28916028
2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 39243475
3-(2-aminoethylsulfanyl)-5-(2-phenylethyl)-1,2,4-triazol-4-amine
CID 28916016
5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 63313044
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine;hydrochloride
CID 86262381
3-[(4-aminophenyl)methylsulfanyl]-5-(2-methylpropyl)-1,2,4-triazol-4-amine
CID 28915638

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine (CID 28915821) is 3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine is CC(C)SCc1nnc(SCCCN)n1N.
What is the InChIKey of 3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine?
The InChIKey is PRKMCSMYFIQKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5S2/c1-7(2)16-6-8-12-13-9(14(8)11)15-5-3-4-10/h7H,3-6,10-11H2,1-2H3.
What are the key properties of 3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine?
3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine has a molecular weight of 261.42 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylsulfanyl)-5-(propan-2-ylsulfanylmethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 28915821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).