3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde

C17H15ClFN3S — CID 174484256

IUPAC3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCc1ccc(F)c(CC2=NNC(C=S)N2c2ccccc2)c1Cl
InChIInChI=1S/C17H15ClFN3S/c1-11-7-8-14(19)13(17(11)18)9-15-20-21-16(10-23)22(15)12-5-3-2-4-6-12/h2-8,10,16,21H,9H2,1H3
InChIKeyHHQVDCGNXPNVAU-UHFFFAOYSA-N
MW347.85 g/mol
LogP4.08
Rot. Bonds4

About 3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde

3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (PubChem CID 174484256) has the molecular formula C17H15ClFN3S and a molecular weight of 347.85 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.

Molecular Properties

Compound Name3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
PubChem CID174484256
Molecular FormulaC17H15ClFN3S
Molecular Weight347.85 g/mol
Exact Mass347.07
IUPAC Name3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde
SMILESCc1ccc(F)c(CC2=NNC(C=S)N2c2ccccc2)c1Cl
InChIInChI=1S/C17H15ClFN3S/c1-11-7-8-14(19)13(17(11)18)9-15-20-21-16(10-23)22(15)12-5-3-2-4-6-12/h2-8,10,16,21H,9H2,1H3
InChIKeyHHQVDCGNXPNVAU-UHFFFAOYSA-N
XLogP4.08
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The IUPAC name of 3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde (CID 174484256) is 3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde.
What is the SMILES notation for 3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The canonical SMILES for 3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is Cc1ccc(F)c(CC2=NNC(C=S)N2c2ccccc2)c1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
The InChIKey is HHQVDCGNXPNVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3S/c1-11-7-8-14(19)13(17(11)18)9-15-20-21-16(10-23)22(15)12-5-3-2-4-6-12/h2-8,10,16,21H,9H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde?
3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde has a molecular weight of 347.85 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-4-phenyl-1,5-dihydro-1,2,4-triazole-5-carbothialdehyde is sourced from PubChem (CID 174484256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).