2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide

C16H18ClN5O3 — CID 139744431

IUPAC2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide
SMILESNC(=O)CON=CC1(C(O)(Cn2cncn2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H18ClN5O3/c17-13-3-1-12(2-4-13)16(24,9-22-11-19-10-20-22)15(5-6-15)8-21-25-7-14(18)23/h1-4,8,10-11,24H,5-7,9H2,(H2,18,23)
InChIKeyJGCHZSMBHOUOEF-UHFFFAOYSA-N
MW363.81 g/mol
LogP1.09
Rot. Bonds8

About 2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide

2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide (PubChem CID 139744431) has the molecular formula C16H18ClN5O3 and a molecular weight of 363.81 g/mol. Its IUPAC name is 2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide.

Molecular Properties

Compound Name2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide
PubChem CID139744431
Molecular FormulaC16H18ClN5O3
Molecular Weight363.81 g/mol
Exact Mass363.11
IUPAC Name2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide
SMILESNC(=O)CON=CC1(C(O)(Cn2cncn2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H18ClN5O3/c17-13-3-1-12(2-4-13)16(24,9-22-11-19-10-20-22)15(5-6-15)8-21-25-7-14(18)23/h1-4,8,10-11,24H,5-7,9H2,(H2,18,23)
InChIKeyJGCHZSMBHOUOEF-UHFFFAOYSA-N
XLogP1.09
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-1-[1-(hydroxymethyl)cyclopropyl]-2-(1,2,4-triazol-1-yl)ethanol
CID 14994823
1-(4-chlorophenyl)-1-(1-phenylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 68954467
(2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one
CID 11233774
1-(4-chlorophenyl)-1-(1-pyridin-2-ylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 76899928
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanamide
CID 19956965
methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
CID 169443911
1-(4-chlorophenyl)-2-[4-(4-chlorophenyl)phenyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 70447957
(2S,3R)-2-(4-chlorophenyl)-4-methyl-3-(1,2,4-triazol-1-ylmethyl)pentane-2,3-diol
CID 3007691

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide?
The IUPAC name of 2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide (CID 139744431) is 2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide.
What is the SMILES notation for 2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide?
The canonical SMILES for 2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide is NC(=O)CON=CC1(C(O)(Cn2cncn2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide?
The InChIKey is JGCHZSMBHOUOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O3/c17-13-3-1-12(2-4-13)16(24,9-22-11-19-10-20-22)15(5-6-15)8-21-25-7-14(18)23/h1-4,8,10-11,24H,5-7,9H2,(H2,18,23).
What are the key properties of 2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide?
2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide has a molecular weight of 363.81 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1-(4-chlorophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]cyclopropyl]methylideneamino]oxyacetamide is sourced from PubChem (CID 139744431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).