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

C19H22FN5OS — CID 51141007

IUPACN-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccccc2F)n1C)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H22FN5OS/c1-13(17(26)22-19(12-21)10-6-3-7-11-19)27-18-24-23-16(25(18)2)14-8-4-5-9-15(14)20/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,22,26)
InChIKeyACYIZXJCPMAVSV-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.44
Rot. Bonds5

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

N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 51141007) has the molecular formula C19H22FN5OS and a molecular weight of 387.48 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID51141007
Molecular FormulaC19H22FN5OS
Molecular Weight387.48 g/mol
Exact Mass387.15
IUPAC NameN-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(Sc1nnc(-c2ccccc2F)n1C)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H22FN5OS/c1-13(17(26)22-19(12-21)10-6-3-7-11-19)27-18-24-23-16(25(18)2)14-8-4-5-9-15(14)20/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,22,26)
InChIKeyACYIZXJCPMAVSV-UHFFFAOYSA-N
XLogP3.44
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7989773
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7816748
(2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40585995
(2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 2565156
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 9452340
(2R)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 7427114
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylpropan-1-one
CID 78669940
N-(1-cyanocyclohexyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16509565
(2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168972
(2R)-N-(1-cyanocyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762424
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78764098
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7879593

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 51141007) is N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(Sc1nnc(-c2ccccc2F)n1C)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is ACYIZXJCPMAVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5OS/c1-13(17(26)22-19(12-21)10-6-3-7-11-19)27-18-24-23-16(25(18)2)14-8-4-5-9-15(14)20/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,22,26).
What are the key properties of N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 387.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 51141007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).