2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

C17H17N5O3S — CID 43042772

IUPAC2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESCOc1ccc(-c2nnc(Sc3ccc([N+](=O)[O-])cn3)n2C(C)C)cc1
InChIInChI=1S/C17H17N5O3S/c1-11(2)21-16(12-4-7-14(25-3)8-5-12)19-20-17(21)26-15-9-6-13(10-18-15)22(23)24/h4-11H,1-3H3
InChIKeyLESLWVVQUSOEQH-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.99
Rot. Bonds6

About 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine

2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (PubChem CID 43042772) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
PubChem CID43042772
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
SMILESCOc1ccc(-c2nnc(Sc3ccc([N+](=O)[O-])cn3)n2C(C)C)cc1
InChIInChI=1S/C17H17N5O3S/c1-11(2)21-16(12-4-7-14(25-3)8-5-12)19-20-17(21)26-15-9-6-13(10-18-15)22(23)24/h4-11H,1-3H3
InChIKeyLESLWVVQUSOEQH-UHFFFAOYSA-N
XLogP3.99
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-4-propan-2-yl-1,2,4-triazole
CID 2444720
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 16577355
3-(4-methoxyphenyl)-4-methyl-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,2,4-triazole
CID 60529493
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 31254377
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyrimidine
CID 133467834
(2S)-1-(4-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7278050
tert-butyl 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7277975
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine
CID 18150035
3-(4-methoxyphenyl)-5-(4-nitrophenyl)sulfanyl-4-prop-2-enyl-1,2,4-triazole
CID 38113705
N-tert-butyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2490819
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 1424828
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2599448

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine (CID 43042772) is 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is COc1ccc(-c2nnc(Sc3ccc([N+](=O)[O-])cn3)n2C(C)C)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
The InChIKey is LESLWVVQUSOEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-11(2)21-16(12-4-7-14(25-3)8-5-12)19-20-17(21)26-15-9-6-13(10-18-15)22(23)24/h4-11H,1-3H3.
What are the key properties of 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine?
2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine has a molecular weight of 371.42 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-5-nitropyridine is sourced from PubChem (CID 43042772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).