6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol

C10H10ClN3S — CID 174830625

IUPAC6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol
SMILESSC1N=CC(Cc2ccc(Cl)cc2)=NN1
InChIInChI=1S/C10H10ClN3S/c11-8-3-1-7(2-4-8)5-9-6-12-10(15)14-13-9/h1-4,6,10,14-15H,5H2
InChIKeyYZPIWCPCNQZLPM-UHFFFAOYSA-N
MW239.73 g/mol
LogP2.13
Rot. Bonds2

About 6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol

6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol (PubChem CID 174830625) has the molecular formula C10H10ClN3S and a molecular weight of 239.73 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol
PubChem CID174830625
Molecular FormulaC10H10ClN3S
Molecular Weight239.73 g/mol
Exact Mass239.03
IUPAC Name6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol
SMILESSC1N=CC(Cc2ccc(Cl)cc2)=NN1
InChIInChI=1S/C10H10ClN3S/c11-8-3-1-7(2-4-8)5-9-6-12-10(15)14-13-9/h1-4,6,10,14-15H,5H2
InChIKeyYZPIWCPCNQZLPM-UHFFFAOYSA-N
XLogP2.13
TPSA36.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol (CID 174830625) is 6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol is SC1N=CC(Cc2ccc(Cl)cc2)=NN1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol?
The InChIKey is YZPIWCPCNQZLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S/c11-8-3-1-7(2-4-8)5-9-6-12-10(15)14-13-9/h1-4,6,10,14-15H,5H2.
What are the key properties of 6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol?
6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol has a molecular weight of 239.73 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-2,3-dihydro-1,2,4-triazine-3-thiol is sourced from PubChem (CID 174830625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).