3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole

C19H20N4O4S — CID 8652205

IUPAC3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
SMILESCOc1ccc(OCc2nnc(S[C@H](C)c3cccc([N+](=O)[O-])c3)n2C)cc1
InChIInChI=1S/C19H20N4O4S/c1-13(14-5-4-6-15(11-14)23(24)25)28-19-21-20-18(22(19)2)12-27-17-9-7-16(26-3)8-10-17/h4-11,13H,12H2,1-3H3/t13-/m1/s1
InChIKeyBKDYWSPGEVTFMI-CYBMUJFWSA-N
MW400.46 g/mol
LogP4.16
Rot. Bonds8

About 3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole

3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole (PubChem CID 8652205) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
PubChem CID8652205
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
SMILESCOc1ccc(OCc2nnc(S[C@H](C)c3cccc([N+](=O)[O-])c3)n2C)cc1
InChIInChI=1S/C19H20N4O4S/c1-13(14-5-4-6-15(11-14)23(24)25)28-19-21-20-18(22(19)2)12-27-17-9-7-16(26-3)8-10-17/h4-11,13H,12H2,1-3H3/t13-/m1/s1
InChIKeyBKDYWSPGEVTFMI-CYBMUJFWSA-N
XLogP4.16
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.16
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-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 25438457
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17419952
3-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 16960570
8-methoxy-5-methyl-1-[1-(3-nitrophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinoline
CID 16960574
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
2-[[4-methyl-5-[(4-nitrophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 3143172
(1R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41438513
5-(4-methoxyphenyl)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1H-1,2,4-triazole
CID 8986062
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 865042
2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865041
5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
CID 40855787

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole?
The IUPAC name of 3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole (CID 8652205) is 3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole is COc1ccc(OCc2nnc(S[C@H](C)c3cccc([N+](=O)[O-])c3)n2C)cc1.
What is the InChIKey of 3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole?
The InChIKey is BKDYWSPGEVTFMI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-13(14-5-4-6-15(11-14)23(24)25)28-19-21-20-18(22(19)2)12-27-17-9-7-16(26-3)8-10-17/h4-11,13H,12H2,1-3H3/t13-/m1/s1.
What are the key properties of 3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole?
3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole has a molecular weight of 400.46 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenoxy)methyl]-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole is sourced from PubChem (CID 8652205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).