3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

C14H11N5O3S — CID 6871313

IUPAC3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C14H11N5O3S/c1-9-16-17-14(23)18(9)15-8-10-6-7-13(22-10)11-4-2-3-5-12(11)19(20)21/h2-8H,1H3,(H,17,23)/b15-8+
InChIKeyDMFOYLKFWPNFCW-OVCLIPMQSA-N
MW329.34 g/mol
LogP3.30
Rot. Bonds4

About 3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6871313) has the molecular formula C14H11N5O3S and a molecular weight of 329.34 g/mol. Its IUPAC name is 3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6871313
Molecular FormulaC14H11N5O3S
Molecular Weight329.34 g/mol
Exact Mass329.06
IUPAC Name3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C14H11N5O3S/c1-9-16-17-14(23)18(9)15-8-10-6-7-13(22-10)11-4-2-3-5-12(11)19(20)21/h2-8H,1H3,(H,17,23)/b15-8+
InChIKeyDMFOYLKFWPNFCW-OVCLIPMQSA-N
XLogP3.30
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6871313) is 3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of 3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DMFOYLKFWPNFCW-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H11N5O3S/c1-9-16-17-14(23)18(9)15-8-10-6-7-13(22-10)11-4-2-3-5-12(11)19(20)21/h2-8H,1H3,(H,17,23)/b15-8+.
What are the key properties of 3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 329.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6871313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).