N-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate

C22H23Cl2N5O7 — CID 163412725

IUPACN-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate
SMILESCC(=O)OCOC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)N=C([O-])C1=C[NH+](O)NN1
InChIInChI=1S/C22H23Cl2N5O7/c1-13(30)35-12-36-22(33)20(31)11-28(26-21(32)19-10-29(34)27-25-19)9-14-2-4-15(5-3-14)17-8-16(23)6-7-18(17)24/h2-8,10,20,25,27,31,34H,9,11-12H2,1H3,(H,26,32)/t20-/m1/s1
InChIKeyORWDIZOFHMPPEV-HXUWFJFHSA-N
MW540.36 g/mol
LogP-0.30
Rot. Bonds10

About N-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate

N-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate (PubChem CID 163412725) has the molecular formula C22H23Cl2N5O7 and a molecular weight of 540.36 g/mol. Its IUPAC name is N-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate.

Molecular Properties

Compound NameN-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate
PubChem CID163412725
Molecular FormulaC22H23Cl2N5O7
Molecular Weight540.36 g/mol
Exact Mass539.10
IUPAC NameN-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate
SMILESCC(=O)OCOC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)N=C([O-])C1=C[NH+](O)NN1
InChIInChI=1S/C22H23Cl2N5O7/c1-13(30)35-12-36-22(33)20(31)11-28(26-21(32)19-10-29(34)27-25-19)9-14-2-4-15(5-3-14)17-8-16(23)6-7-18(17)24/h2-8,10,20,25,27,31,34H,9,11-12H2,1H3,(H,26,32)/t20-/m1/s1
InChIKeyORWDIZOFHMPPEV-HXUWFJFHSA-N
XLogP-0.30
TPSA160.22 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.36
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetyloxymethyl 3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-(2H-tetrazole-5-carbonylamino)amino]-2-hydroxypropanoate
CID 123136450
acetyloxymethyl (2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[2-oxo-2-(4H-triazol-5-yl)ethyl]amino]-2-hydroxypropanoate
CID 159227878
[3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoyl]oxymethyl 2-amino-3-methylbutanoate
CID 123343543
ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
CID 72948620
propan-2-yl (2R)-3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972807
2-(dimethylamino)ethyl 3-[[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
CID 123309226
acetyloxymethyl 4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 123806863
heptyl 3-[[4-(2,5-dichlorophenyl)phenyl]methyl-[(1-hydroxytriazole-4-carbonyl)amino]amino]-2-hydroxypropanoate
CID 67972980
acetyloxymethyl (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 129016847
(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]amino]-2-hydroxypropanoic acid;[(2R)-3-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]amino]-2-hydroxypropanoyl]oxymethyl butanoate
CID 157233627
[[4-(5-chloro-2-fluorophenyl)phenyl]methyl-[(2R)-3-ethoxy-2-hydroxy-3-oxopropyl]amino]methyl-methylborinic acid;ethyl (2R)-3-[amino-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
CID 158551672
(2R)-3-[[4-(2-chloro-5-fluorophenyl)phenyl]methyl-[(2-ethoxy-2-oxoacetyl)amino]amino]-2-hydroxypropanoic acid
CID 166638716

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate?
The IUPAC name of N-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate (CID 163412725) is N-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate.
What is the SMILES notation for N-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate?
The canonical SMILES for N-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate is CC(=O)OCOC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)N=C([O-])C1=C[NH+](O)NN1.
What is the InChIKey of N-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate?
The InChIKey is ORWDIZOFHMPPEV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23Cl2N5O7/c1-13(30)35-12-36-22(33)20(31)11-28(26-21(32)19-10-29(34)27-25-19)9-14-2-4-15(5-3-14)17-8-16(23)6-7-18(17)24/h2-8,10,20,25,27,31,34H,9,11-12H2,1H3,(H,26,32)/t20-/m1/s1.
What are the key properties of N-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate?
N-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate has a molecular weight of 540.36 g/mol, XLogP of -0.30, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(acetyloxymethoxy)-2-hydroxy-3-oxopropyl]-N-[[4-(2,5-dichlorophenyl)phenyl]methyl]-1-hydroxy-2,3-dihydro-1H-triazol-1-ium-4-carbohydrazonate is sourced from PubChem (CID 163412725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).