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

C20H16FN5OS — CID 16507100

IUPACN-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1
InChIInChI=1S/C20H16FN5OS/c21-17-7-2-1-6-16(17)19-24-25-20(26(19)15-8-9-15)28-12-18(27)23-14-5-3-4-13(10-14)11-22/h1-7,10,15H,8-9,12H2,(H,23,27)
InChIKeySBKWBRGHMCWWAF-UHFFFAOYSA-N
MW393.45 g/mol
LogP4.02
Rot. Bonds6

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

N-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16507100) has the molecular formula C20H16FN5OS and a molecular weight of 393.45 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID16507100
Molecular FormulaC20H16FN5OS
Molecular Weight393.45 g/mol
Exact Mass393.11
IUPAC NameN-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESN#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1
InChIInChI=1S/C20H16FN5OS/c21-17-7-2-1-6-16(17)19-24-25-20(26(19)15-8-9-15)28-12-18(27)23-14-5-3-4-13(10-14)11-22/h1-7,10,15H,8-9,12H2,(H,23,27)
InChIKeySBKWBRGHMCWWAF-UHFFFAOYSA-N
XLogP4.02
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 16507139
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4870009
N-(3-cyanothiophen-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7636513
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082
5-[[2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
CID 4965805
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16506982
N-(3-cyanophenyl)-2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16585715
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7637173
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide
CID 16506985
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-2-pyridinyl)acetamide
CID 4842061
2-[[4-cyclohexyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2387903
N-cycloheptyl-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7299148

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16507100) is N-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is N#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SBKWBRGHMCWWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5OS/c21-17-7-2-1-6-16(17)19-24-25-20(26(19)15-8-9-15)28-12-18(27)23-14-5-3-4-13(10-14)11-22/h1-7,10,15H,8-9,12H2,(H,23,27).
What are the key properties of N-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 393.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16507100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).