4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide

C18H17N5O4S — CID 27203770

IUPAC4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
SMILESC=CCn1c(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])nnc1-c1ccoc1C
InChIInChI=1S/C18H17N5O4S/c1-3-7-22-17(14-6-8-27-11(14)2)20-21-18(22)28-10-13-5-4-12(16(19)24)9-15(13)23(25)26/h3-6,8-9H,1,7,10H2,2H3,(H2,19,24)
InChIKeyJEAZSLVIJNYSJO-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.33
Rot. Bonds8

About 4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide

4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide (PubChem CID 27203770) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
PubChem CID27203770
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
SMILESC=CCn1c(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])nnc1-c1ccoc1C
InChIInChI=1S/C18H17N5O4S/c1-3-7-22-17(14-6-8-27-11(14)2)20-21-18(22)28-10-13-5-4-12(16(19)24)9-15(13)23(25)26/h3-6,8-9H,1,7,10H2,2H3,(H2,19,24)
InChIKeyJEAZSLVIJNYSJO-UHFFFAOYSA-N
XLogP3.33
TPSA130.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
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

4-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
CID 27354045
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 16599744
3-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726198
3-nitro-4-[(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzamide
CID 27592436
3-[(3-bromophenyl)methylsulfanyl]-5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazole
CID 19726284
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31119771
4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
CID 27346965
2-N,2-N-dimethyl-6-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 25463956
4-[(1-ethylimidazol-2-yl)sulfanylmethyl]-3-nitrobenzamide
CID 25416403
2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 42382696
ethyl (2R)-3-methyl-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 97225861
N-(2,4-difluorophenyl)-2-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2419810

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
The IUPAC name of 4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide (CID 27203770) is 4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide is C=CCn1c(SCc2ccc(C(N)=O)cc2[N+](=O)[O-])nnc1-c1ccoc1C.
What is the InChIKey of 4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
The InChIKey is JEAZSLVIJNYSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-3-7-22-17(14-6-8-27-11(14)2)20-21-18(22)28-10-13-5-4-12(16(19)24)9-15(13)23(25)26/h3-6,8-9H,1,7,10H2,2H3,(H2,19,24).
What are the key properties of 4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide?
4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide has a molecular weight of 399.43 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methylfuran-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide is sourced from PubChem (CID 27203770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).