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

C18H22FN5O2S — CID 2639765

IUPACN-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC(=O)NC2CCCCC2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C18H22FN5O2S/c1-24-16(12-7-9-13(19)10-8-12)22-23-18(24)27-11-15(25)21-17(26)20-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H2,20,21,25,26)
InChIKeyLVJDRMQOELXPSF-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.87
Rot. Bonds5

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

N-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2639765) has the molecular formula C18H22FN5O2S and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2639765
Molecular FormulaC18H22FN5O2S
Molecular Weight391.47 g/mol
Exact Mass391.15
IUPAC NameN-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(=O)NC(=O)NC2CCCCC2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C18H22FN5O2S/c1-24-16(12-7-9-13(19)10-8-12)22-23-18(24)27-11-15(25)21-17(26)20-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H2,20,21,25,26)
InChIKeyLVJDRMQOELXPSF-UHFFFAOYSA-N
XLogP2.87
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(cyclohexylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7516156
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 7169594
N-(cyclopropylcarbamoyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7870006
N-(cyclopentylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3679528
N-cyclopentyl-2-[[5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307400
N-cyclopentyl-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17381815
N-[(2-fluorophenyl)carbamoyl]-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17391062
N-(cyclohexylcarbamoyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7298905
N-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4804307
3-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 51302944
N-cycloheptyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17268325
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 7398034

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2639765) is N-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(=O)NC(=O)NC2CCCCC2)nnc1-c1ccc(F)cc1.
What is the InChIKey of N-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LVJDRMQOELXPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O2S/c1-24-16(12-7-9-13(19)10-8-12)22-23-18(24)27-11-15(25)21-17(26)20-14-5-3-2-4-6-14/h7-10,14H,2-6,11H2,1H3,(H2,20,21,25,26).
What are the key properties of N-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 391.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2639765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).