2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine

C16H15BrN6OS2 — CID 21256987

IUPAC2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine
SMILESC#CCSc1nc(N)n(-c2nnc(-c3ccccc3OCCCBr)s2)n1
InChIInChI=1S/C16H15BrN6OS2/c1-2-10-25-15-19-14(18)23(22-15)16-21-20-13(26-16)11-6-3-4-7-12(11)24-9-5-8-17/h1,3-4,6-7H,5,8-10H2,(H2,18,19,22)
InChIKeyHMXDLHFLWRNBBT-UHFFFAOYSA-N
MW451.38 g/mol
LogP3.26
Rot. Bonds8

About 2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine

2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine (PubChem CID 21256987) has the molecular formula C16H15BrN6OS2 and a molecular weight of 451.38 g/mol. Its IUPAC name is 2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine
PubChem CID21256987
Molecular FormulaC16H15BrN6OS2
Molecular Weight451.38 g/mol
Exact Mass449.99
IUPAC Name2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine
SMILESC#CCSc1nc(N)n(-c2nnc(-c3ccccc3OCCCBr)s2)n1
InChIInChI=1S/C16H15BrN6OS2/c1-2-10-25-15-19-14(18)23(22-15)16-21-20-13(26-16)11-6-3-4-7-12(11)24-9-5-8-17/h1,3-4,6-7H,5,8-10H2,(H2,18,19,22)
InChIKeyHMXDLHFLWRNBBT-UHFFFAOYSA-N
XLogP3.26
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine?
The IUPAC name of 2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine (CID 21256987) is 2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine?
The canonical SMILES for 2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine is C#CCSc1nc(N)n(-c2nnc(-c3ccccc3OCCCBr)s2)n1.
What is the InChIKey of 2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine?
The InChIKey is HMXDLHFLWRNBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6OS2/c1-2-10-25-15-19-14(18)23(22-15)16-21-20-13(26-16)11-6-3-4-7-12(11)24-9-5-8-17/h1,3-4,6-7H,5,8-10H2,(H2,18,19,22).
What are the key properties of 2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine?
2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine has a molecular weight of 451.38 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-bromopropoxy)phenyl]-1,3,4-thiadiazol-2-yl]-5-prop-2-ynylsulfanyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 21256987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).