3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine

C16H13N7OS — CID 4843859

IUPAC3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccncc1
InChIInChI=1S/C16H13N7OS/c17-23-14(11-6-8-18-9-7-11)20-22-16(23)25-10-13-19-21-15(24-13)12-4-2-1-3-5-12/h1-9H,10,17H2
InChIKeyQQQHVCSCZXSLJI-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.40
Rot. Bonds5

About 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine

3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine (PubChem CID 4843859) has the molecular formula C16H13N7OS and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine
PubChem CID4843859
Molecular FormulaC16H13N7OS
Molecular Weight351.40 g/mol
Exact Mass351.09
IUPAC Name3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccncc1
InChIInChI=1S/C16H13N7OS/c17-23-14(11-6-8-18-9-7-11)20-22-16(23)25-10-13-19-21-15(24-13)12-4-2-1-3-5-12/h1-9H,10,17H2
InChIKeyQQQHVCSCZXSLJI-UHFFFAOYSA-N
XLogP2.40
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine (CID 4843859) is 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine is Nn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccncc1.
What is the InChIKey of 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine?
The InChIKey is QQQHVCSCZXSLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7OS/c17-23-14(11-6-8-18-9-7-11)20-22-16(23)25-10-13-19-21-15(24-13)12-4-2-1-3-5-12/h1-9H,10,17H2.
What are the key properties of 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine?
3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine has a molecular weight of 351.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 4843859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).