3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one

C10H10ClN3OS — CID 135441505

IUPAC3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C10H10ClN3OS/c11-8-3-1-7(2-4-8)5-16-6-9-12-10(15)14-13-9/h1-4H,5-6H2,(H2,12,13,14,15)
InChIKeyOBLMXWKKZLCLOD-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.18
Rot. Bonds4

About 3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135441505) has the molecular formula C10H10ClN3OS and a molecular weight of 255.73 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135441505
Molecular FormulaC10H10ClN3OS
Molecular Weight255.73 g/mol
Exact Mass255.02
IUPAC Name3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CSCc2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C10H10ClN3OS/c11-8-3-1-7(2-4-8)5-16-6-9-12-10(15)14-13-9/h1-4H,5-6H2,(H2,12,13,14,15)
InChIKeyOBLMXWKKZLCLOD-UHFFFAOYSA-N
XLogP2.18
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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CID 136345587
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CID 1640248
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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135441505) is 3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CSCc2ccc(Cl)cc2)[nH]1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is OBLMXWKKZLCLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3OS/c11-8-3-1-7(2-4-8)5-16-6-9-12-10(15)14-13-9/h1-4H,5-6H2,(H2,12,13,14,15).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 255.73 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanylmethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135441505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).