N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide

C18H16N6O5S — CID 30908386

IUPACN'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESC=CCn1c(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccco1
InChIInChI=1S/C18H16N6O5S/c1-2-8-23-16(14-7-4-9-29-14)20-22-18(23)30-11-15(25)19-21-17(26)12-5-3-6-13(10-12)24(27)28/h2-7,9-10H,1,8,11H2,(H,19,25)(H,21,26)
InChIKeyNTTGFWLGFWFSNA-UHFFFAOYSA-N
MW428.43 g/mol
LogP2.19
Rot. Bonds8

About N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide

N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (PubChem CID 30908386) has the molecular formula C18H16N6O5S and a molecular weight of 428.43 g/mol. Its IUPAC name is N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
PubChem CID30908386
Molecular FormulaC18H16N6O5S
Molecular Weight428.43 g/mol
Exact Mass428.09
IUPAC NameN'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESC=CCn1c(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccco1
InChIInChI=1S/C18H16N6O5S/c1-2-8-23-16(14-7-4-9-29-14)20-22-18(23)30-11-15(25)19-21-17(26)12-5-3-6-13(10-12)24(27)28/h2-7,9-10H,1,8,11H2,(H,19,25)(H,21,26)
InChIKeyNTTGFWLGFWFSNA-UHFFFAOYSA-N
XLogP2.19
TPSA145.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N'-[2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 41317398
4-nitro-N'-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 3572519
3-[[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 7333794
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 36748933
(2R)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)propanamide
CID 41048366
1-(3-nitrophenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2227027
methyl 2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19724314
N-(4-ethoxy-2-nitrophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 36748910
N-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724319
N-cycloheptyl-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724317
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-iodophenyl)acetamide
CID 36749077
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 2993367

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (CID 30908386) is N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide is C=CCn1c(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccco1.
What is the InChIKey of N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The InChIKey is NTTGFWLGFWFSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O5S/c1-2-8-23-16(14-7-4-9-29-14)20-22-18(23)30-11-15(25)19-21-17(26)12-5-3-6-13(10-12)24(27)28/h2-7,9-10H,1,8,11H2,(H,19,25)(H,21,26).
What are the key properties of N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide has a molecular weight of 428.43 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 30908386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).