N'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide

C21H22FN5O2S2 — CID 3291304

IUPACN'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)NNC(=O)c1cccs1
InChIInChI=1S/C21H22FN5O2S2/c22-16-10-5-4-9-15(16)19-24-26-21(27(19)14-7-2-1-3-8-14)31-13-18(28)23-25-20(29)17-11-6-12-30-17/h4-6,9-12,14H,1-3,7-8,13H2,(H,23,28)(H,25,29)
InChIKeySVYGEPDVWHEOPJ-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.20
Rot. Bonds6

About N'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide

N'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide (PubChem CID 3291304) has the molecular formula C21H22FN5O2S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is N'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
PubChem CID3291304
Molecular FormulaC21H22FN5O2S2
Molecular Weight459.57 g/mol
Exact Mass459.12
IUPAC NameN'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
SMILESO=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)NNC(=O)c1cccs1
InChIInChI=1S/C21H22FN5O2S2/c22-16-10-5-4-9-15(16)19-24-26-21(27(19)14-7-2-1-3-8-14)31-13-18(28)23-25-20(29)17-11-6-12-30-17/h4-6,9-12,14H,1-3,7-8,13H2,(H,23,28)(H,25,29)
InChIKeySVYGEPDVWHEOPJ-UHFFFAOYSA-N
XLogP4.20
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.20
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

N-cycloheptyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7299148
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CID 2387903
N-[(2S)-butan-2-yl]-2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2427737
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 3982093
5-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
CID 4965805
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3336658
N-(2-chloro-3-pyridinyl)-2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4240315
N-(3-cyanothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7636513
3-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylbenzoic acid
CID 2395042
N-(1-adamantyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7637084
N-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]thiophene-2-carboxamide
CID 8722417
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide?
The IUPAC name of N'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide (CID 3291304) is N'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide is O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)NNC(=O)c1cccs1.
What is the InChIKey of N'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide?
The InChIKey is SVYGEPDVWHEOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S2/c22-16-10-5-4-9-15(16)19-24-26-21(27(19)14-7-2-1-3-8-14)31-13-18(28)23-25-20(29)17-11-6-12-30-17/h4-6,9-12,14H,1-3,7-8,13H2,(H,23,28)(H,25,29).
What are the key properties of N'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide?
N'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide has a molecular weight of 459.57 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 3291304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).