N'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide

C18H16FN7O5S — CID 16959089

IUPACN'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESNn1c(COc2ccccc2F)nnc1SCC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16FN7O5S/c19-13-6-1-2-7-14(13)31-9-15-21-24-18(25(15)20)32-10-16(27)22-23-17(28)11-4-3-5-12(8-11)26(29)30/h1-8H,9-10,20H2,(H,22,27)(H,23,28)
InChIKeyGHEGWHHNKRHENV-UHFFFAOYSA-N
MW461.44 g/mol
LogP1.17
Rot. Bonds8

About N'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide

N'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (PubChem CID 16959089) has the molecular formula C18H16FN7O5S and a molecular weight of 461.44 g/mol. Its IUPAC name is N'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
PubChem CID16959089
Molecular FormulaC18H16FN7O5S
Molecular Weight461.44 g/mol
Exact Mass461.09
IUPAC NameN'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESNn1c(COc2ccccc2F)nnc1SCC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16FN7O5S/c19-13-6-1-2-7-14(13)31-9-15-21-24-18(25(15)20)32-10-16(27)22-23-17(28)11-4-3-5-12(8-11)26(29)30/h1-8H,9-10,20H2,(H,22,27)(H,23,28)
InChIKeyGHEGWHHNKRHENV-UHFFFAOYSA-N
XLogP1.17
TPSA167.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (CID 16959089) is N'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide is Nn1c(COc2ccccc2F)nnc1SCC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The InChIKey is GHEGWHHNKRHENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN7O5S/c19-13-6-1-2-7-14(13)31-9-15-21-24-18(25(15)20)32-10-16(27)22-23-17(28)11-4-3-5-12(8-11)26(29)30/h1-8H,9-10,20H2,(H,22,27)(H,23,28).
What are the key properties of N'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
N'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide has a molecular weight of 461.44 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 16959089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).