N-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

C12H12ClN5O4 — CID 5056537

IUPACN-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cc(Cl)ccc1O
InChIInChI=1S/C12H12ClN5O4/c13-8-3-4-10(19)9(6-8)15-11(20)2-1-5-17-7-14-12(16-17)18(21)22/h3-4,6-7,19H,1-2,5H2,(H,15,20)
InChIKeyVZHONZZVNJHAFU-UHFFFAOYSA-N
MW325.71 g/mol
LogP1.96
Rot. Bonds6

About N-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide

N-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (PubChem CID 5056537) has the molecular formula C12H12ClN5O4 and a molecular weight of 325.71 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
PubChem CID5056537
Molecular FormulaC12H12ClN5O4
Molecular Weight325.71 g/mol
Exact Mass325.06
IUPAC NameN-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide
SMILESO=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cc(Cl)ccc1O
InChIInChI=1S/C12H12ClN5O4/c13-8-3-4-10(19)9(6-8)15-11(20)2-1-5-17-7-14-12(16-17)18(21)22/h3-4,6-7,19H,1-2,5H2,(H,15,20)
InChIKeyVZHONZZVNJHAFU-UHFFFAOYSA-N
XLogP1.96
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.71
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxyphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 16195519
N-(2-hydroxy-5-methylphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056536
N-(5-chloro-2-methoxyphenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 779326
N-(5-chloro-2-methoxyphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 757120
N-(5-bromo-2-hydroxyphenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 7396713
N-(5-chloro-2-methoxyphenyl)-3-(1H-1,2,4-triazol-1-yl)butanamide
CID 15943643
4-Chloro-2-[(1-methyl-1,2,4-triazol-3-yl)amino]phenol
CID 168984472
N-(5-chloro-2-hydroxyphenyl)-2-[(1-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2979963
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-hydroxyphenyl)acetamide
CID 7746455
(3S)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide
CID 8722030
(3R)-N-(5-chloro-2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)butanamide
CID 8722031
N-(5-chloro-2-hydroxyphenyl)-2-(tetrazol-1-yl)acetamide
CID 35524087

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide (CID 5056537) is N-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cc(Cl)ccc1O.
What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
The InChIKey is VZHONZZVNJHAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O4/c13-8-3-4-10(19)9(6-8)15-11(20)2-1-5-17-7-14-12(16-17)18(21)22/h3-4,6-7,19H,1-2,5H2,(H,15,20).
What are the key properties of N-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide?
N-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide has a molecular weight of 325.71 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-hydroxyphenyl)-4-(3-nitro-1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 5056537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).