5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol

C11H13N3OS — CID 2743358

IUPAC4-phenyl-3-propan-2-ylsulfanyl-1H-1,2,4-triazol-5-one
SMILESCC(C)SC1=NNC(=O)N1C2=CC=CC=C2
InChIInChI=1S/C11H13N3OS/c1-8(2)16-11-13-12-10(15)14(11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,15)
InChIKeyKGJSMQVRYJQJOD-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.70
Rot. Bonds3

About 5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol

5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol (PubChem CID 2743358) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-phenyl-3-propan-2-ylsulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol
PubChem CID2743358
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-phenyl-3-propan-2-ylsulfanyl-1H-1,2,4-triazol-5-one
SMILESCC(C)SC1=NNC(=O)N1C2=CC=CC=C2
InChIInChI=1S/C11H13N3OS/c1-8(2)16-11-13-12-10(15)14(11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,15)
InChIKeyKGJSMQVRYJQJOD-UHFFFAOYSA-N
XLogP2.70
TPSA70.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity298

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 261419
Triazole, 4a
CID 23244012
5-(isopropylthio)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-ol
CID 2743359
2-[(5-hydroxy-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2813956
Triazole, 4b
CID 25196159
4-(3-chlorophenyl)-3-(methylthio)-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 2743231
4-(4-chlorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-ol
CID 2743298
2,4-Dihydro-5-(2-propen-1-ylthio)-4-[3-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-3-one
CID 2743302
5-(prop-2-ynylthio)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-ol
CID 2743303
2-[(4-cyclopropyl-5-hydroxy-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2814345
1-Phenyl-3-(5-sulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 10658473
N-(tert-butyl)-2-[(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)thio]acetamide
CID 973443

Frequently Asked Questions

What is the IUPAC name of 5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol?
The IUPAC name of 5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol (CID 2743358) is 4-phenyl-3-propan-2-ylsulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol?
The canonical SMILES for 5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol is CC(C)SC1=NNC(=O)N1C2=CC=CC=C2.
What is the InChIKey of 5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol?
The InChIKey is KGJSMQVRYJQJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-8(2)16-11-13-12-10(15)14(11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,15).
What are the key properties of 5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol?
5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol has a molecular weight of 235.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isopropylthio)-4-phenyl-4H-1,2,4-triazol-3-ol is sourced from PubChem (CID 2743358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).