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

C20H19FN4OS — CID 7996107

IUPAC(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESC[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H19FN4OS/c1-13(19(26)22-16-11-9-15(21)10-12-16)27-20-23-18(14-7-8-14)25(24-20)17-5-3-2-4-6-17/h2-6,9-14H,7-8H2,1H3,(H,22,26)/t13-/m1/s1
InChIKeyZIWAGVAUSOTXSO-CYBMUJFWSA-N
MW382.46 g/mol
LogP4.40
Rot. Bonds6

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

(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 7996107) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is (2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
PubChem CID7996107
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESC[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H19FN4OS/c1-13(19(26)22-16-11-9-15(21)10-12-16)27-20-23-18(14-7-8-14)25(24-20)17-5-3-2-4-6-17/h2-6,9-14H,7-8H2,1H3,(H,22,26)/t13-/m1/s1
InChIKeyZIWAGVAUSOTXSO-CYBMUJFWSA-N
XLogP4.40
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46621478
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7996163
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 8635874
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 40988440
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 46621512
(2S)-N-cyclopropyl-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420528
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 55421097
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 9437375
(2R)-N-(5-chloro-2-pyridinyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420549
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8636040
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41095529
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 9361111

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide (CID 7996107) is (2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide is C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is ZIWAGVAUSOTXSO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-13(19(26)22-16-11-9-15(21)10-12-16)27-20-23-18(14-7-8-14)25(24-20)17-5-3-2-4-6-17/h2-6,9-14H,7-8H2,1H3,(H,22,26)/t13-/m1/s1.
What are the key properties of (2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 382.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 7996107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).