2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide

C20H22FN5OS — CID 7267733

IUPAC2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(C2CCCCC2)n1-n1cccc1)Nc1cccc(F)c1
InChIInChI=1S/C20H22FN5OS/c21-16-9-6-10-17(13-16)22-18(27)14-28-20-24-23-19(15-7-2-1-3-8-15)26(20)25-11-4-5-12-25/h4-6,9-13,15H,1-3,7-8,14H2,(H,22,27)
InChIKeyVETJNWQDMKDKJI-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.31
Rot. Bonds6

About 2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide

2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 7267733) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID7267733
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESO=C(CSc1nnc(C2CCCCC2)n1-n1cccc1)Nc1cccc(F)c1
InChIInChI=1S/C20H22FN5OS/c21-16-9-6-10-17(13-16)22-18(27)14-28-20-24-23-19(15-7-2-1-3-8-15)26(20)25-11-4-5-12-25/h4-6,9-13,15H,1-3,7-8,14H2,(H,22,27)
InChIKeyVETJNWQDMKDKJI-UHFFFAOYSA-N
XLogP4.31
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide with MolForge

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Related Compounds

2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1079521
2-[(5-cyclohexyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 21373848
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2411241
2-[(7-cyclopropyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1440037
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 36540463
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 855724
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 7196646
N-(3-acetamidophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8971129
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 63315183
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 9347394
N-(4-bromophenyl)-2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17303282
N-(3-bromophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723716

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide (CID 7267733) is 2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide is O=C(CSc1nnc(C2CCCCC2)n1-n1cccc1)Nc1cccc(F)c1.
What is the InChIKey of 2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is VETJNWQDMKDKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c21-16-9-6-10-17(13-16)22-18(27)14-28-20-24-23-19(15-7-2-1-3-8-15)26(20)25-11-4-5-12-25/h4-6,9-13,15H,1-3,7-8,14H2,(H,22,27).
What are the key properties of 2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 399.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 7267733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).