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

C18H21FN6OS — CID 7989773

IUPAC(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H21FN6OS/c1-12(16(26)22-18(11-20)9-5-2-6-10-18)27-17-24-23-15(25(17)21)13-7-3-4-8-14(13)19/h3-4,7-8,12H,2,5-6,9-10,21H2,1H3,(H,22,26)/t12-/m1/s1
InChIKeyOSHKVVMPWUVIAF-GFCCVEGCSA-N
MW388.47 g/mol
LogP2.62
Rot. Bonds5

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

(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide (PubChem CID 7989773) has the molecular formula C18H21FN6OS and a molecular weight of 388.47 g/mol. Its IUPAC name is (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
PubChem CID7989773
Molecular FormulaC18H21FN6OS
Molecular Weight388.47 g/mol
Exact Mass388.15
IUPAC Name(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
SMILESC[C@@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H21FN6OS/c1-12(16(26)22-18(11-20)9-5-2-6-10-18)27-17-24-23-15(25(17)21)13-7-3-4-8-14(13)19/h3-4,7-8,12H,2,5-6,9-10,21H2,1H3,(H,22,26)/t12-/m1/s1
InChIKeyOSHKVVMPWUVIAF-GFCCVEGCSA-N
XLogP2.62
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-cyanocyclohexyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51141007
(2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 2565156
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 7879593
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 40622885
(2S)-N-(1-adamantyl)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7989745
(2R)-N-(1-adamantyl)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7989746
(2S)-N-(1-cyanocyclohexyl)-2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40585995
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7816748
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 7989752
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 7989719
(2R)-N-(1-cyanocyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 7762424
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)propanamide
CID 8539017

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The IUPAC name of (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide (CID 7989773) is (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide.
What is the SMILES notation for (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The canonical SMILES for (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide is C[C@@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
The InChIKey is OSHKVVMPWUVIAF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21FN6OS/c1-12(16(26)22-18(11-20)9-5-2-6-10-18)27-17-24-23-15(25(17)21)13-7-3-4-8-14(13)19/h3-4,7-8,12H,2,5-6,9-10,21H2,1H3,(H,22,26)/t12-/m1/s1.
What are the key properties of (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide?
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide has a molecular weight of 388.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocyclohexyl)propanamide is sourced from PubChem (CID 7989773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).