2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide

C19H26FN5OS — CID 4805223

IUPAC2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
SMILESCC(Sc1nnc(-c2ccccc2F)n1N)C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C19H26FN5OS/c1-11-7-6-10-16(12(11)2)22-18(26)13(3)27-19-24-23-17(25(19)21)14-8-4-5-9-15(14)20/h4-5,8-9,11-13,16H,6-7,10,21H2,1-3H3,(H,22,26)
InChIKeyMDJVWKVCMYJMRP-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.22
Rot. Bonds5

About 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide

2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide (PubChem CID 4805223) has the molecular formula C19H26FN5OS and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
PubChem CID4805223
Molecular FormulaC19H26FN5OS
Molecular Weight391.52 g/mol
Exact Mass391.18
IUPAC Name2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide
SMILESCC(Sc1nnc(-c2ccccc2F)n1N)C(=O)NC1CCCC(C)C1C
InChIInChI=1S/C19H26FN5OS/c1-11-7-6-10-16(12(11)2)22-18(26)13(3)27-19-24-23-17(25(19)21)14-8-4-5-9-15(14)20/h4-5,8-9,11-13,16H,6-7,10,21H2,1-3H3,(H,22,26)
InChIKeyMDJVWKVCMYJMRP-UHFFFAOYSA-N
XLogP3.22
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11941064
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40622885
(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]propanamide
CID 100840720
(2S)-2-[[4-amino-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 124839063
(2S)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 124723701
(2R)-2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11919628
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11918134
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 7989752
(2S)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11924755
(2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11924754
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 11918299
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 11915151

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide?
The IUPAC name of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide (CID 4805223) is 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide.
What is the SMILES notation for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide?
The canonical SMILES for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide is CC(Sc1nnc(-c2ccccc2F)n1N)C(=O)NC1CCCC(C)C1C.
What is the InChIKey of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide?
The InChIKey is MDJVWKVCMYJMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5OS/c1-11-7-6-10-16(12(11)2)22-18(26)13(3)27-19-24-23-17(25(19)21)14-8-4-5-9-15(14)20/h4-5,8-9,11-13,16H,6-7,10,21H2,1-3H3,(H,22,26).
What are the key properties of 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide?
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide has a molecular weight of 391.52 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)propanamide is sourced from PubChem (CID 4805223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).