bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate

C28H30Cl4N8O7 — CID 70425533

IUPACbis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate
SMILESCC(=O)NC(=O)CC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.CC(=O)NC(=O)CC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.O
InChIInChI=1S/2C14H14Cl2N4O3.H2O/c2*1-9(21)19-13(22)5-14(23,6-20-8-17-7-18-20)11-3-2-10(15)4-12(11)16;/h2*2-4,7-8,23H,5-6H2,1H3,(H,19,21,22);1H2
InChIKeyAJCIOJPDBUVXMD-UHFFFAOYSA-N
MW732.41 g/mol
LogP2.23
Rot. Bonds10

About bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate

bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate (PubChem CID 70425533) has the molecular formula C28H30Cl4N8O7 and a molecular weight of 732.41 g/mol. Its IUPAC name is bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate.

Molecular Properties

Compound Namebis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate
PubChem CID70425533
Molecular FormulaC28H30Cl4N8O7
Molecular Weight732.41 g/mol
Exact Mass730.10
IUPAC Namebis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate
SMILESCC(=O)NC(=O)CC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.CC(=O)NC(=O)CC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.O
InChIInChI=1S/2C14H14Cl2N4O3.H2O/c2*1-9(21)19-13(22)5-14(23,6-20-8-17-7-18-20)11-3-2-10(15)4-12(11)16;/h2*2-4,7-8,23H,5-6H2,1H3,(H,19,21,22);1H2
InChIKeyAJCIOJPDBUVXMD-UHFFFAOYSA-N
XLogP2.23
TPSA225.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.41
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
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
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
3-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-N,N-dimethylpropanamide;hydrate;hydrochloride
CID 70455915
1-azido-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 14706518
N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-2,4,6-trimethylbenzenesulfonamide
CID 18957975
(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
N-[(4-chlorophenyl)methyl]-N-[2-(2,4-dichlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]methanesulfonamide
CID 18957981
1-(cyclohexylmethylamino)-2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 18957976
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646

Frequently Asked Questions

What is the IUPAC name of bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate?
The IUPAC name of bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate (CID 70425533) is bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate.
What is the SMILES notation for bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate?
The canonical SMILES for bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate is CC(=O)NC(=O)CC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.CC(=O)NC(=O)CC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl.O.
What is the InChIKey of bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate?
The InChIKey is AJCIOJPDBUVXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14Cl2N4O3.H2O/c2*1-9(21)19-13(22)5-14(23,6-20-8-17-7-18-20)11-3-2-10(15)4-12(11)16;/h2*2-4,7-8,23H,5-6H2,1H3,(H,19,21,22);1H2.
What are the key properties of bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate?
bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate has a molecular weight of 732.41 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-acetyl-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide);hydrate is sourced from PubChem (CID 70425533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).