5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine

C8H12N6S — CID 65209106

IUPAC5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NCCCc2ncn[nH]2)s1
InChIInChI=1S/C8H12N6S/c1-6-12-14-8(15-6)9-4-2-3-7-10-5-11-13-7/h5H,2-4H2,1H3,(H,9,14)(H,10,11,13)
InChIKeyIXGJQWYLIHDJFD-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.01
Rot. Bonds5

About 5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine

5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine (PubChem CID 65209106) has the molecular formula C8H12N6S and a molecular weight of 224.29 g/mol. Its IUPAC name is 5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine
PubChem CID65209106
Molecular FormulaC8H12N6S
Molecular Weight224.29 g/mol
Exact Mass224.08
IUPAC Name5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NCCCc2ncn[nH]2)s1
InChIInChI=1S/C8H12N6S/c1-6-12-14-8(15-6)9-4-2-3-7-10-5-11-13-7/h5H,2-4H2,1H3,(H,9,14)(H,10,11,13)
InChIKeyIXGJQWYLIHDJFD-UHFFFAOYSA-N
XLogP1.01
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.01
H-Bond Donors ≤ 52
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-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine (CID 65209106) is 5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine is Cc1nnc(NCCCc2ncn[nH]2)s1.
What is the InChIKey of 5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is IXGJQWYLIHDJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6S/c1-6-12-14-8(15-6)9-4-2-3-7-10-5-11-13-7/h5H,2-4H2,1H3,(H,9,14)(H,10,11,13).
What are the key properties of 5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine?
5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 224.29 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 65209106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).