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

C21H25N5O3S — CID 12991044

IUPAC4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]-2-(2-methylpropylsulfanyl)pyridine
SMILESCC(C)COc1ccc(-c2n[nH]c(-c3ccnc(SCC(C)C)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N5O3S/c1-13(2)11-29-18-6-5-15(9-17(18)26(27)28)20-23-21(25-24-20)16-7-8-22-19(10-16)30-12-14(3)4/h5-10,13-14H,11-12H2,1-4H3,(H,23,24,25)
InChIKeyFTLOPASTGXECFL-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.22
Rot. Bonds9

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

4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]-2-(2-methylpropylsulfanyl)pyridine (PubChem CID 12991044) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]-2-(2-methylpropylsulfanyl)pyridine.

Molecular Properties

Compound Name4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]-2-(2-methylpropylsulfanyl)pyridine
PubChem CID12991044
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]-2-(2-methylpropylsulfanyl)pyridine
SMILESCC(C)COc1ccc(-c2n[nH]c(-c3ccnc(SCC(C)C)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H25N5O3S/c1-13(2)11-29-18-6-5-15(9-17(18)26(27)28)20-23-21(25-24-20)16-7-8-22-19(10-16)30-12-14(3)4/h5-10,13-14H,11-12H2,1-4H3,(H,23,24,25)
InChIKeyFTLOPASTGXECFL-UHFFFAOYSA-N
XLogP5.22
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(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
1-(4-methoxy-3-nitrophenyl)-2-{[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 1234935
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((4-Amino-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)N-(2-meo-5-ME-PH)acetamide
CID 2963449
5-nitro-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyridine
CID 86343196
2-[[5-(4-Methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 992699

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]-2-(2-methylpropylsulfanyl)pyridine?
The IUPAC name of 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]-2-(2-methylpropylsulfanyl)pyridine (CID 12991044) is 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]-2-(2-methylpropylsulfanyl)pyridine.
What is the SMILES notation for 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]-2-(2-methylpropylsulfanyl)pyridine?
The canonical SMILES for 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]-2-(2-methylpropylsulfanyl)pyridine is CC(C)COc1ccc(-c2n[nH]c(-c3ccnc(SCC(C)C)c3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]-2-(2-methylpropylsulfanyl)pyridine?
The InChIKey is FTLOPASTGXECFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-13(2)11-29-18-6-5-15(9-17(18)26(27)28)20-23-21(25-24-20)16-7-8-22-19(10-16)30-12-14(3)4/h5-10,13-14H,11-12H2,1-4H3,(H,23,24,25).
What are the key properties of 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]-2-(2-methylpropylsulfanyl)pyridine?
4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]-2-(2-methylpropylsulfanyl)pyridine has a molecular weight of 427.53 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-methylpropoxy)-3-nitrophenyl]-1H-1,2,4-triazol-5-yl]-2-(2-methylpropylsulfanyl)pyridine is sourced from PubChem (CID 12991044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).