3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide

C16H14ClN5O2 — CID 135613958

IUPAC3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)N/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C16H14ClN5O2/c17-12-5-6-15(23)11(9-12)10-18-20-16(24)7-8-22-14-4-2-1-3-13(14)19-21-22/h1-6,9-10,23H,7-8H2,(H,20,24)/b18-10+
InChIKeyCZFCOBNDTXVPMV-VCHYOVAHSA-N
MW343.77 g/mol
LogP2.33
Rot. Bonds5

About 3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide

3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135613958) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135613958
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC Name3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)N/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C16H14ClN5O2/c17-12-5-6-15(23)11(9-12)10-18-20-16(24)7-8-22-14-4-2-1-3-13(14)19-21-22/h1-6,9-10,23H,7-8H2,(H,20,24)/b18-10+
InChIKeyCZFCOBNDTXVPMV-VCHYOVAHSA-N
XLogP2.33
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1H-1,2,3-Benzotriazol-1-YL)-N'-(3-(2-meo-PH)-2-propenylidene)propanohydrazide
CID 6866690
3-(1H-benzotriazol-1-yl)-N'-[(1E,2Z)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]propanehydrazide
CID 6866689
3-(1H-1,2,3-benzotriazol-1-yl)-N'-(2-hydroxy-5-methoxybenzylidene)propanohydrazide
CID 135490295
3-(1H-1,2,3-Benzotriazol-1-YL)-N'-(3-hydroxybenzylidene)propanohydrazide
CID 6867815
3-(1H-1,2,3-Benzotriazol-1-YL)-N'-(2-methoxybenzylidene)propanohydrazide
CID 6870726
3-(1H-1,2,3-Benzotriazol-1-YL)N'-(1-(2-hydroxyphenyl)ethylidene)propanohydrazide
CID 135641993
3-(1H-1,2,3-Benzotriazol-1-YL)N'-(1-(3-hydroxyphenyl)ethylidene)propanohydrazide
CID 9615775
3-(1H-1,2,3-Benzotriazol-1-YL)-N'-(4-hydroxybenzylidene)propanohydrazide
CID 135554399
3-(1H-1,2,3-Benzotriazol-1-YL)N'-(1-(4-hydroxyphenyl)ethylidene)propanohydrazide
CID 135641992
2-(1H-Benzotriazol-1-yl)-N'-(2-hydroxybenzylidene)acetohydrazide
CID 135479269
(E)-N'-(3-allyl-2-hydroxybenzylidene)-2-(1H-benzo[d][1,2,3]triazol-1-yl)acetohydrazide
CID 135679115
2-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136662905

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide (CID 135613958) is 3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide is O=C(CCn1nnc2ccccc21)N/N=C/c1cc(Cl)ccc1O.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is CZFCOBNDTXVPMV-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c17-12-5-6-15(23)11(9-12)10-18-20-16(24)7-8-22-14-4-2-1-3-13(14)19-21-22/h1-6,9-10,23H,7-8H2,(H,20,24)/b18-10+.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 343.77 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135613958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).