5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole

C12H15N3OS — CID 720487

IUPAC5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCC(C)Oc1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H15N3OS/c1-9(2)16-11-5-3-10(4-6-11)7-17-12-13-8-14-15-12/h3-6,8-9H,7H2,1-2H3,(H,13,14,15)
InChIKeyFVNFJMWPDRTPBC-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.88
Rot. Bonds5

About 5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 720487) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID720487
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCC(C)Oc1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H15N3OS/c1-9(2)16-11-5-3-10(4-6-11)7-17-12-13-8-14-15-12/h3-6,8-9H,7H2,1-2H3,(H,13,14,15)
InChIKeyFVNFJMWPDRTPBC-UHFFFAOYSA-N
XLogP2.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 720487) is 5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is CC(C)Oc1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of 5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is FVNFJMWPDRTPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-9(2)16-11-5-3-10(4-6-11)7-17-12-13-8-14-15-12/h3-6,8-9H,7H2,1-2H3,(H,13,14,15).
What are the key properties of 5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 249.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 720487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).