3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride

C16H23Cl3N4O3S — CID 70455915

IUPAC3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride
SMILESCN(C)C(=O)CCSCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.Cl.O
InChIInChI=1S/C16H20Cl2N4O2S.ClH.H2O/c1-21(2)15(23)5-6-25-9-16(24,8-22-11-19-10-20-22)13-4-3-12(17)7-14(13)18;;/h3-4,7,10-11,24H,5-6,8-9H2,1-2H3;1H;1H2
InChIKeyCHKAMORXRUDYJQ-UHFFFAOYSA-N
MW457.81 g/mol
LogP2.28
Rot. Bonds8

About 3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride

3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride (PubChem CID 70455915) has the molecular formula C16H23Cl3N4O3S and a molecular weight of 457.81 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride
PubChem CID70455915
Molecular FormulaC16H23Cl3N4O3S
Molecular Weight457.81 g/mol
Exact Mass456.06
IUPAC Name3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride
SMILESCN(C)C(=O)CCSCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.Cl.O
InChIInChI=1S/C16H20Cl2N4O2S.ClH.H2O/c1-21(2)15(23)5-6-25-9-16(24,8-22-11-19-10-20-22)13-4-3-12(17)7-14(13)18;;/h3-4,7,10-11,24H,5-6,8-9H2,1-2H3;1H;1H2
InChIKeyCHKAMORXRUDYJQ-UHFFFAOYSA-N
XLogP2.28
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.81
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate
CID 70425533
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957987
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]ethanesulfonamide
CID 18958000
(2S)-1-butylsulfanyl-2-(2,4-dichlorophenyl)-3-imidazol-1-ylpropan-2-ol;hydrochloride
CID 70472519
N-[(4-chlorophenyl)methyl]-N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957981
1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 14706518
(2R,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 139826164
(2S,3S)-3-(2,4-dichlorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 57016379
1-(3-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782961
1-(2-chlorophenyl)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782960

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride (CID 70455915) is 3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride is CN(C)C(=O)CCSCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.Cl.O.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride?
The InChIKey is CHKAMORXRUDYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O2S.ClH.H2O/c1-21(2)15(23)5-6-25-9-16(24,8-22-11-19-10-20-22)13-4-3-12(17)7-14(13)18;;/h3-4,7,10-11,24H,5-6,8-9H2,1-2H3;1H;1H2.
What are the key properties of 3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride?
3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride has a molecular weight of 457.81 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride is sourced from PubChem (CID 70455915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).