1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine

C11H17N7S — CID 136758236

IUPAC1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESCC(C)c1nnsc1-c1nc(N2CCC(N)C2)n[nH]1
InChIInChI=1S/C11H17N7S/c1-6(2)8-9(19-17-14-8)10-13-11(16-15-10)18-4-3-7(12)5-18/h6-7H,3-5,12H2,1-2H3,(H,13,15,16)
InChIKeyVPMYFZDNPCHFME-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.98
Rot. Bonds3

About 1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine

1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (PubChem CID 136758236) has the molecular formula C11H17N7S and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
PubChem CID136758236
Molecular FormulaC11H17N7S
Molecular Weight279.37 g/mol
Exact Mass279.13
IUPAC Name1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESCC(C)c1nnsc1-c1nc(N2CCC(N)C2)n[nH]1
InChIInChI=1S/C11H17N7S/c1-6(2)8-9(19-17-14-8)10-13-11(16-15-10)18-4-3-7(12)5-18/h6-7H,3-5,12H2,1-2H3,(H,13,15,16)
InChIKeyVPMYFZDNPCHFME-UHFFFAOYSA-N
XLogP0.98
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(1-methyltriazol-4-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 112735580
1-[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793037
1-[5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793344
1-[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793330
1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793134
1-[5-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793159
5-[3-(3,5-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-4-methylthiadiazole
CID 136836456
1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793279
1-[5-(3-methoxythiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794186
1-[5-(5-chloro-2-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793370
1-[5-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793125
1-(5-pentyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine
CID 102793292

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (CID 136758236) is 1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is CC(C)c1nnsc1-c1nc(N2CCC(N)C2)n[nH]1.
What is the InChIKey of 1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The InChIKey is VPMYFZDNPCHFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7S/c1-6(2)8-9(19-17-14-8)10-13-11(16-15-10)18-4-3-7(12)5-18/h6-7H,3-5,12H2,1-2H3,(H,13,15,16).
What are the key properties of 1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine has a molecular weight of 279.37 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-propan-2-ylthiadiazol-5-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 136758236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).