4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol

C14H9ClN4O3 — CID 137229837

IUPAC4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESO=[N+]([O-])c1ccc(-c2n[nH]c(-c3cc(Cl)ccc3O)n2)cc1
InChIInChI=1S/C14H9ClN4O3/c15-9-3-6-12(20)11(7-9)14-16-13(17-18-14)8-1-4-10(5-2-8)19(21)22/h1-7,20H,(H,16,17,18)
InChIKeyOOBVETXJUXEOEW-UHFFFAOYSA-N
MW316.70 g/mol
LogP3.41
Rot. Bonds3

About 4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol

4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol (PubChem CID 137229837) has the molecular formula C14H9ClN4O3 and a molecular weight of 316.70 g/mol. Its IUPAC name is 4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol
PubChem CID137229837
Molecular FormulaC14H9ClN4O3
Molecular Weight316.70 g/mol
Exact Mass316.04
IUPAC Name4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol
SMILESO=[N+]([O-])c1ccc(-c2n[nH]c(-c3cc(Cl)ccc3O)n2)cc1
InChIInChI=1S/C14H9ClN4O3/c15-9-3-6-12(20)11(7-9)14-16-13(17-18-14)8-1-4-10(5-2-8)19(21)22/h1-7,20H,(H,16,17,18)
InChIKeyOOBVETXJUXEOEW-UHFFFAOYSA-N
XLogP3.41
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-{[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]diazenyl}phenol
CID 2850610
4-chloro-2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenol
CID 135449099
2-[3-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-yl]-4,6-dinitrophenol
CID 135987667
4-chloro-2-[5-(2-chloro-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]phenol
CID 155525297
4-chloro-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]phenol
CID 155527131
2,4-dichloro-6-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135987649
4-{[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]diazenyl}phenol
CID 3813652
4-chloro-2-[3-(6-methyl-2-pyridyl)-1H-1,2,4-triazol-5-yl]phenol
CID 135429513
4-chloro-2-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]phenol
CID 135453948
4-chloro-2-[5-(2,6-difluorophenyl)-1H-1,2,4-triazol-3-yl]phenol
CID 135518183
4-chloro-2-[5-(2,3-difluorophenyl)-1H-1,2,4-triazol-3-yl]phenol
CID 135524520
2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-4-nitrophenol
CID 136260998

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The IUPAC name of 4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol (CID 137229837) is 4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol.
What is the SMILES notation for 4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The canonical SMILES for 4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol is O=[N+]([O-])c1ccc(-c2n[nH]c(-c3cc(Cl)ccc3O)n2)cc1.
What is the InChIKey of 4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol?
The InChIKey is OOBVETXJUXEOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O3/c15-9-3-6-12(20)11(7-9)14-16-13(17-18-14)8-1-4-10(5-2-8)19(21)22/h1-7,20H,(H,16,17,18).
What are the key properties of 4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol?
4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol has a molecular weight of 316.70 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]phenol is sourced from PubChem (CID 137229837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).