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

C18H23FN4OS — CID 8954127

IUPAC(2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NC1CCCCCC1
InChIInChI=1S/C18H23FN4OS/c1-12(17(24)20-13-8-4-2-3-5-9-13)25-18-21-16(22-23-18)14-10-6-7-11-15(14)19/h6-7,10-13H,2-5,8-9H2,1H3,(H,20,24)(H,21,22,23)/t12-/m1/s1
InChIKeyKTIMJYISBAMTMV-GFCCVEGCSA-N
MW362.47 g/mol
LogP3.93
Rot. Bonds5

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

(2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8954127) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is (2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8954127
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name(2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NC1CCCCCC1
InChIInChI=1S/C18H23FN4OS/c1-12(17(24)20-13-8-4-2-3-5-9-13)25-18-21-16(22-23-18)14-10-6-7-11-15(14)19/h6-7,10-13H,2-5,8-9H2,1H3,(H,20,24)(H,21,22,23)/t12-/m1/s1
InChIKeyKTIMJYISBAMTMV-GFCCVEGCSA-N
XLogP3.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

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CID 8954000
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
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(2S)-N-(cyclopentylcarbamoyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
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(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8954127) is (2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@@H](Sc1n[nH]c(-c2ccccc2F)n1)C(=O)NC1CCCCCC1.
What is the InChIKey of (2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is KTIMJYISBAMTMV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-12(17(24)20-13-8-4-2-3-5-9-13)25-18-21-16(22-23-18)14-10-6-7-11-15(14)19/h6-7,10-13H,2-5,8-9H2,1H3,(H,20,24)(H,21,22,23)/t12-/m1/s1.
What are the key properties of (2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 362.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cycloheptyl-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8954127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).