N'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide

C20H20FN5O2S2 — CID 41155920

IUPACN'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide
SMILESC[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN5O2S2/c1-12(18(27)23-24-19(28)13-4-6-14(21)7-5-13)30-20-25-22-17(26(20)15-8-9-15)11-16-3-2-10-29-16/h2-7,10,12,15H,8-9,11H2,1H3,(H,23,27)(H,24,28)/t12-/m1/s1
InChIKeyMKGMJVJGFDMBOD-GFCCVEGCSA-N
MW445.55 g/mol
LogP3.35
Rot. Bonds7

About N'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide

N'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide (PubChem CID 41155920) has the molecular formula C20H20FN5O2S2 and a molecular weight of 445.55 g/mol. Its IUPAC name is N'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide
PubChem CID41155920
Molecular FormulaC20H20FN5O2S2
Molecular Weight445.55 g/mol
Exact Mass445.10
IUPAC NameN'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide
SMILESC[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)NNC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H20FN5O2S2/c1-12(18(27)23-24-19(28)13-4-6-14(21)7-5-13)30-20-25-22-17(26(20)15-8-9-15)11-16-3-2-10-29-16/h2-7,10,12,15H,8-9,11H2,1H3,(H,23,27)(H,24,28)/t12-/m1/s1
InChIKeyMKGMJVJGFDMBOD-GFCCVEGCSA-N
XLogP3.35
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)propan-1-one
CID 8962881
(2S)-N-cyclopropyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662399
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 46626380
(2S)-N-cyclopentyl-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7662454
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 51202616
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 75855913
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78807681
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylpropanamide
CID 86919053
methyl N-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
CID 9383160
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 51307158
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 25445578
(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 8962661

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide?
The IUPAC name of N'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide (CID 41155920) is N'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide.
What is the SMILES notation for N'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide?
The canonical SMILES for N'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide is C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)NNC(=O)c1ccc(F)cc1.
What is the InChIKey of N'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide?
The InChIKey is MKGMJVJGFDMBOD-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20FN5O2S2/c1-12(18(27)23-24-19(28)13-4-6-14(21)7-5-13)30-20-25-22-17(26(20)15-8-9-15)11-16-3-2-10-29-16/h2-7,10,12,15H,8-9,11H2,1H3,(H,23,27)(H,24,28)/t12-/m1/s1.
What are the key properties of N'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide?
N'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide has a molecular weight of 445.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4-fluorobenzohydrazide is sourced from PubChem (CID 41155920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).