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

C17H16ClN5O3 — CID 12991042

IUPAC2-chloro-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCC(C)COc1ccc(-c2n[nH]c(-c3ccnc(Cl)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClN5O3/c1-10(2)9-26-14-4-3-11(7-13(14)23(24)25)16-20-17(22-21-16)12-5-6-19-15(18)8-12/h3-8,10H,9H2,1-2H3,(H,20,21,22)
InChIKeyNZWIZGDFGDJSAD-UHFFFAOYSA-N
MW373.80 g/mol
LogP4.13
Rot. Bonds6

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

2-chloro-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine (PubChem CID 12991042) has the molecular formula C17H16ClN5O3 and a molecular weight of 373.80 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine.

Molecular Properties

Compound Name2-chloro-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
PubChem CID12991042
Molecular FormulaC17H16ClN5O3
Molecular Weight373.80 g/mol
Exact Mass373.09
IUPAC Name2-chloro-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
SMILESCC(C)COc1ccc(-c2n[nH]c(-c3ccnc(Cl)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClN5O3/c1-10(2)9-26-14-4-3-11(7-13(14)23(24)25)16-20-17(22-21-16)12-5-6-19-15(18)8-12/h3-8,10H,9H2,1-2H3,(H,20,21,22)
InChIKeyNZWIZGDFGDJSAD-UHFFFAOYSA-N
XLogP4.13
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

4-(3-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)-2-methylpyridine
CID 10286846
4-(3-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)pyridine
CID 12991055
4-(3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)-2-methylpyridine
CID 22032889
4-(3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)pyridine
CID 46882218
3-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)pyridine
CID 22032897
4-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)-2-methoxypyridine
CID 12991049
2-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)pyridine
CID 22032894
2-chloro-4-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)-6-methylpyridine
CID 44570061
5-(2-chloropyridin-4-yl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 57906623
2-[5-(4-Methoxy-3-nitrophenyl)tetrazol-1-yl]-4-methylpyridine
CID 24103384
2-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 12991041
4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]-2-(2-methylpropylsulfanyl)pyridine
CID 12991044

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The IUPAC name of 2-chloro-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine (CID 12991042) is 2-chloro-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine.
What is the SMILES notation for 2-chloro-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The canonical SMILES for 2-chloro-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine is CC(C)COc1ccc(-c2n[nH]c(-c3ccnc(Cl)c3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
The InChIKey is NZWIZGDFGDJSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3/c1-10(2)9-26-14-4-3-11(7-13(14)23(24)25)16-20-17(22-21-16)12-5-6-19-15(18)8-12/h3-8,10H,9H2,1-2H3,(H,20,21,22).
What are the key properties of 2-chloro-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine?
2-chloro-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine has a molecular weight of 373.80 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine is sourced from PubChem (CID 12991042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).