N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C17H20ClFN4OS — CID 16587803

IUPACN-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(CC2CCCC2)n1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H20ClFN4OS/c1-10(16(24)20-14-7-6-12(19)9-13(14)18)25-17-21-15(22-23-17)8-11-4-2-3-5-11/h6-7,9-11H,2-5,8H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyUQSZYQJSEFKEPH-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.45
Rot. Bonds6

About N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 16587803) has the molecular formula C17H20ClFN4OS and a molecular weight of 382.89 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID16587803
Molecular FormulaC17H20ClFN4OS
Molecular Weight382.89 g/mol
Exact Mass382.10
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(CC2CCCC2)n1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H20ClFN4OS/c1-10(16(24)20-14-7-6-12(19)9-13(14)18)25-17-21-15(22-23-17)8-11-4-2-3-5-11/h6-7,9-11H,2-5,8H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyUQSZYQJSEFKEPH-UHFFFAOYSA-N
XLogP4.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16587623
(2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42121929
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 16587840
(2S)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 39023776
N-(3-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55508900
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 16587661
(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 42411065
(2R)-N-(3-cyanothiophen-2-yl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 32540398
(2S)-N-(2-chloro-4-fluorophenyl)-2-(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylpropanamide
CID 7492408
N-(4-tert-butylphenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18291862
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 16587832
N-benzhydryl-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46695557

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 16587803) is N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1n[nH]c(CC2CCCC2)n1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is UQSZYQJSEFKEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4OS/c1-10(16(24)20-14-7-6-12(19)9-13(14)18)25-17-21-15(22-23-17)8-11-4-2-3-5-11/h6-7,9-11H,2-5,8H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 382.89 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 16587803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).