N'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide

C20H20FN5O4S — CID 41259307

IUPACN'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)NNC(=O)c1ccco1
InChIInChI=1S/C20H20FN5O4S/c21-14-7-5-13(6-8-14)18-23-25-20(26(18)11-15-3-1-9-29-15)31-12-17(27)22-24-19(28)16-4-2-10-30-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,22,27)(H,24,28)/t15-/m0/s1
InChIKeyZGBOSHAZIQBRIF-HNNXBMFYSA-N
MW445.48 g/mol
LogP2.41
Rot. Bonds7

About N'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide

N'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide (PubChem CID 41259307) has the molecular formula C20H20FN5O4S and a molecular weight of 445.48 g/mol. Its IUPAC name is N'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
PubChem CID41259307
Molecular FormulaC20H20FN5O4S
Molecular Weight445.48 g/mol
Exact Mass445.12
IUPAC NameN'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide
SMILESO=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)NNC(=O)c1ccco1
InChIInChI=1S/C20H20FN5O4S/c21-14-7-5-13(6-8-14)18-23-25-20(26(18)11-15-3-1-9-29-15)31-12-17(27)22-24-19(28)16-4-2-10-30-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,22,27)(H,24,28)/t15-/m0/s1
InChIKeyZGBOSHAZIQBRIF-HNNXBMFYSA-N
XLogP2.41
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[[5-(4-chlorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 5200996
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 24817948
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7252266
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7758054
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 4022518
2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 7758028
N-[2-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24573498
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 7252258
N-(3,5-dichlorophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41113601
2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 7758021
N-[2-(4-chlorophenyl)ethyl]-2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112776452
2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-hexylacetamide
CID 55342258

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
The IUPAC name of N'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide (CID 41259307) is N'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
The canonical SMILES for N'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide is O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)NNC(=O)c1ccco1.
What is the InChIKey of N'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
The InChIKey is ZGBOSHAZIQBRIF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20FN5O4S/c21-14-7-5-13(6-8-14)18-23-25-20(26(18)11-15-3-1-9-29-15)31-12-17(27)22-24-19(28)16-4-2-10-30-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,22,27)(H,24,28)/t15-/m0/s1.
What are the key properties of N'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide?
N'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide has a molecular weight of 445.48 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]furan-2-carbohydrazide is sourced from PubChem (CID 41259307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).