2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol

C13H10N6OS2 — CID 135549360

IUPAC2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol
SMILESC#CCSc1nc(N)n(-c2nnc(-c3ccccc3O)s2)n1
InChIInChI=1S/C13H10N6OS2/c1-2-7-21-12-15-11(14)19(18-12)13-17-16-10(22-13)8-5-3-4-6-9(8)20/h1,3-6,20H,7H2,(H2,14,15,18)
InChIKeyUPHADYVKJNENPX-UHFFFAOYSA-N
MW330.40 g/mol
LogP1.80
Rot. Bonds4

About 2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol

2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol (PubChem CID 135549360) has the molecular formula C13H10N6OS2 and a molecular weight of 330.40 g/mol. Its IUPAC name is 2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol.

Molecular Properties

Compound Name2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol
PubChem CID135549360
Molecular FormulaC13H10N6OS2
Molecular Weight330.40 g/mol
Exact Mass330.04
IUPAC Name2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol
SMILESC#CCSc1nc(N)n(-c2nnc(-c3ccccc3O)s2)n1
InChIInChI=1S/C13H10N6OS2/c1-2-7-21-12-15-11(14)19(18-12)13-17-16-10(22-13)8-5-3-4-6-9(8)20/h1,3-6,20H,7H2,(H2,14,15,18)
InChIKeyUPHADYVKJNENPX-UHFFFAOYSA-N
XLogP1.80
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol?
The IUPAC name of 2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol (CID 135549360) is 2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol.
What is the SMILES notation for 2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol?
The canonical SMILES for 2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol is C#CCSc1nc(N)n(-c2nnc(-c3ccccc3O)s2)n1.
What is the InChIKey of 2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol?
The InChIKey is UPHADYVKJNENPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6OS2/c1-2-7-21-12-15-11(14)19(18-12)13-17-16-10(22-13)8-5-3-4-6-9(8)20/h1,3-6,20H,7H2,(H2,14,15,18).
What are the key properties of 2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol?
2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol has a molecular weight of 330.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-amino-3-prop-2-ynylsulfanyl-1,2,4-triazol-1-yl)-1,3,4-thiadiazol-2-yl]phenol is sourced from PubChem (CID 135549360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).