3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole

C20H20N4O4S — CID 46791063

IUPAC3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nnc1-c1ccccc1OC
InChIInChI=1S/C20H20N4O4S/c1-4-11-23-19(16-7-5-6-8-18(16)28-3)21-22-20(23)29-13-14-12-15(24(25)26)9-10-17(14)27-2/h4-10,12H,1,11,13H2,2-3H3
InChIKeyUAFUINHXSGRASP-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.35
Rot. Bonds9

About 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole

3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole (PubChem CID 46791063) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
PubChem CID46791063
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nnc1-c1ccccc1OC
InChIInChI=1S/C20H20N4O4S/c1-4-11-23-19(16-7-5-6-8-18(16)28-3)21-22-20(23)29-13-14-12-15(24(25)26)9-10-17(14)27-2/h4-10,12H,1,11,13H2,2-3H3
InChIKeyUAFUINHXSGRASP-UHFFFAOYSA-N
XLogP4.35
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 1423139
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 32547372
4-benzyl-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
CID 31669267
4-ethyl-3-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 3641869
3-(2-methoxyphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 7897446
3-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 112802975
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 7897444
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-phenyl-4-prop-2-enyl-1,2,4-triazole
CID 8846932
3-(5-chloro-2-methoxyphenyl)-5-[(4-nitropyrazol-1-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17266236
1-[4-methoxy-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2537534
2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
CID 55482850
3-(furan-2-yl)-5-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 6457297

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole (CID 46791063) is 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nnc1-c1ccccc1OC.
What is the InChIKey of 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is UAFUINHXSGRASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-4-11-23-19(16-7-5-6-8-18(16)28-3)21-22-20(23)29-13-14-12-15(24(25)26)9-10-17(14)27-2/h4-10,12H,1,11,13H2,2-3H3.
What are the key properties of 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole?
3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 412.47 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 46791063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).