3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C17H15FN4O3S — CID 2194807

IUPAC3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3ccc(F)cc3)n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN4O3S/c1-21-16(12-4-6-13(18)7-5-12)19-20-17(21)26-10-11-3-8-15(25-2)14(9-11)22(23)24/h3-9H,10H2,1-2H3
InChIKeyCCTUCDHHCNZEBX-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.83
Rot. Bonds6

About 3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 2194807) has the molecular formula C17H15FN4O3S and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID2194807
Molecular FormulaC17H15FN4O3S
Molecular Weight374.40 g/mol
Exact Mass374.08
IUPAC Name3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCOc1ccc(CSc2nnc(-c3ccc(F)cc3)n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15FN4O3S/c1-21-16(12-4-6-13(18)7-5-12)19-20-17(21)26-10-11-3-8-15(25-2)14(9-11)22(23)24/h3-9H,10H2,1-2H3
InChIKeyCCTUCDHHCNZEBX-UHFFFAOYSA-N
XLogP3.83
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
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

1-(2-Methoxyphenyl)-4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine
CID 137646281
3-(3,5-Dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 155541462
3-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 799698
3-(4-Fluoro-2-methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 155527358
4-Benzyl-3-(3,5-dinitrophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 155538228
9-[3-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane
CID 155547729
9-[3-[[5-(4-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecane
CID 155548038
3-[(3,5-Dinitrophenyl)methylsulfanyl]-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole
CID 155554304
4-Benzyl-3-[(4-methoxyphenyl)methylsulfanyl]-5-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 155560996
3-({3-nitro-4-methoxybenzyl}sulfanyl)-4-methyl-4H-1,2,4-triazole
CID 1203077
3-(3-bromophenyl)-5-[(4-methoxy-3-nitrobenzyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole
CID 1254824
3-(4-Methoxy-3-nitro-benzylsulfanyl)-5-methyl-4H-[1,2,4]triazole
CID 799682

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 2194807) is 3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is COc1ccc(CSc2nnc(-c3ccc(F)cc3)n2C)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is CCTUCDHHCNZEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3S/c1-21-16(12-4-6-13(18)7-5-12)19-20-17(21)26-10-11-3-8-15(25-2)14(9-11)22(23)24/h3-9H,10H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 374.40 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 2194807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).