(2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate

C20H19ClF2N4OS2 — CID 86280586

IUPAC(2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate
SMILESCN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C(=S)SCc1ccccc1Cl
InChIInChI=1S/C20H19ClF2N4OS2/c1-26(19(29)30-9-14-4-2-3-5-17(14)21)10-20(28,11-27-13-24-12-25-27)16-7-6-15(22)8-18(16)23/h2-8,12-13,28H,9-11H2,1H3
InChIKeyOJJHBGUMCGWHNJ-UHFFFAOYSA-N
MW468.98 g/mol
LogP4.25
Rot. Bonds7

About (2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate

(2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate (PubChem CID 86280586) has the molecular formula C20H19ClF2N4OS2 and a molecular weight of 468.98 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate
PubChem CID86280586
Molecular FormulaC20H19ClF2N4OS2
Molecular Weight468.98 g/mol
Exact Mass468.07
IUPAC Name(2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate
SMILESCN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C(=S)SCc1ccccc1Cl
InChIInChI=1S/C20H19ClF2N4OS2/c1-26(19(29)30-9-14-4-2-3-5-17(14)21)10-20(28,11-27-13-24-12-25-27)16-7-6-15(22)8-18(16)23/h2-8,12-13,28H,9-11H2,1H3
InChIKeyOJJHBGUMCGWHNJ-UHFFFAOYSA-N
XLogP4.25
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.98
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methylselanyl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171351195
1-[(2-chlorophenyl)methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 56966763
1-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71589503
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 178072378
1-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70695986
2-(2,4-difluorophenyl)-1-[methyl(piperidin-4-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 50907306
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylquinoline-2-carboxamide
CID 178072349
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 11524470
N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
CID 178072377
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
2-(2,4-difluorophenyl)-1-[methyl-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 90667682

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate?
The IUPAC name of (2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate (CID 86280586) is (2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate.
What is the SMILES notation for (2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate?
The canonical SMILES for (2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate is CN(CC(O)(Cn1cncn1)c1ccc(F)cc1F)C(=S)SCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate?
The InChIKey is OJJHBGUMCGWHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4OS2/c1-26(19(29)30-9-14-4-2-3-5-17(14)21)10-20(28,11-27-13-24-12-25-27)16-7-6-15(22)8-18(16)23/h2-8,12-13,28H,9-11H2,1H3.
What are the key properties of (2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate?
(2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate has a molecular weight of 468.98 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-N-methylcarbamodithioate is sourced from PubChem (CID 86280586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).