2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine

C18H18ClN5O3 — CID 44570061

IUPAC2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESCc1cc(-c2n[nH]c(-c3ccc(OCC(C)C)c([N+](=O)[O-])c3)n2)cc(Cl)n1
InChIInChI=1S/C18H18ClN5O3/c1-10(2)9-27-15-5-4-12(7-14(15)24(25)26)17-21-18(23-22-17)13-6-11(3)20-16(19)8-13/h4-8,10H,9H2,1-3H3,(H,21,22,23)
InChIKeyWSDPBPRFHJPQCE-UHFFFAOYSA-N
MW387.83 g/mol
LogP4.44
Rot. Bonds6

About 2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine

2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 44570061) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID44570061
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine
SMILESCc1cc(-c2n[nH]c(-c3ccc(OCC(C)C)c([N+](=O)[O-])c3)n2)cc(Cl)n1
InChIInChI=1S/C18H18ClN5O3/c1-10(2)9-27-15-5-4-12(7-14(15)24(25)26)17-21-18(23-22-17)13-6-11(3)20-16(19)8-13/h4-8,10H,9H2,1-3H3,(H,21,22,23)
InChIKeyWSDPBPRFHJPQCE-UHFFFAOYSA-N
XLogP4.44
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 54.44
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'}

Analyze 2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl)-2-methylpyridine
CID 10286846
2-chloro-4-(5-(4-isobutoxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl)pyridine
CID 12991042
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-methyl-4-[3-[3-nitro-4-(phenylmethoxymethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 12991041
2-methyl-4-[3-[4-(methylsulfanylmethoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 12991051
2-methyl-4-[3-[3-nitro-4-(oxan-2-ylmethoxy)phenyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 12991054
4-[3-(4-butoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 22032899

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine (CID 44570061) is 2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine is Cc1cc(-c2n[nH]c(-c3ccc(OCC(C)C)c([N+](=O)[O-])c3)n2)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is WSDPBPRFHJPQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-10(2)9-27-15-5-4-12(7-14(15)24(25)26)17-21-18(23-22-17)13-6-11(3)20-16(19)8-13/h4-8,10H,9H2,1-3H3,(H,21,22,23).
What are the key properties of 2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine?
2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 387.83 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-4-[5-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 44570061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).