1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol

C16H13ClN4O3 — CID 111476946

IUPAC1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
SMILESO=[N+]([O-])c1cccc(-c2ncn(CC(O)c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C16H13ClN4O3/c17-13-5-1-3-11(7-13)15(22)9-20-10-18-16(19-20)12-4-2-6-14(8-12)21(23)24/h1-8,10,15,22H,9H2
InChIKeyFZOSWGQEADEMGD-UHFFFAOYSA-N
MW344.76 g/mol
LogP3.24
Rot. Bonds5

About 1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol

1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol (PubChem CID 111476946) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
PubChem CID111476946
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
SMILESO=[N+]([O-])c1cccc(-c2ncn(CC(O)c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C16H13ClN4O3/c17-13-5-1-3-11(7-13)15(22)9-20-10-18-16(19-20)12-4-2-6-14(8-12)21(23)24/h1-8,10,15,22H,9H2
InChIKeyFZOSWGQEADEMGD-UHFFFAOYSA-N
XLogP3.24
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(3-methoxyphenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 71991583
2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
1-[(2S)-2-methoxy-2-phenylethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 124729801
(1R)-1-(3-chlorophenyl)-2-(4-nitropyrazol-1-yl)ethanol
CID 97327173
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
3-[2-(3-chlorophenyl)-2-hydroxyethyl]-6-nitroquinazolin-4-one
CID 110884540
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506
1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 109411677
1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 100633700
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
CID 52873689
2-(3-chlorophenyl)-5-nitropyrimidine
CID 67287515

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol (CID 111476946) is 1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol is O=[N+]([O-])c1cccc(-c2ncn(CC(O)c3cccc(Cl)c3)n2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol?
The InChIKey is FZOSWGQEADEMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c17-13-5-1-3-11(7-13)15(22)9-20-10-18-16(19-20)12-4-2-6-14(8-12)21(23)24/h1-8,10,15,22H,9H2.
What are the key properties of 1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol?
1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol has a molecular weight of 344.76 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 111476946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).