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

C20H19FN4OS — CID 46621478

IUPAC2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
SMILESCC(Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H19FN4OS/c1-13(19(26)22-16-7-5-6-15(21)12-16)27-20-23-18(14-10-11-14)25(24-20)17-8-3-2-4-9-17/h2-9,12-14H,10-11H2,1H3,(H,22,26)
InChIKeyPIHJRXVQBYCRCQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.40
Rot. Bonds6

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

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide (PubChem CID 46621478) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
PubChem CID46621478
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
SMILESCC(Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C20H19FN4OS/c1-13(19(26)22-16-7-5-6-15(21)12-16)27-20-23-18(14-10-11-14)25(24-20)17-8-3-2-4-9-17/h2-9,12-14H,10-11H2,1H3,(H,22,26)
InChIKeyPIHJRXVQBYCRCQ-UHFFFAOYSA-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

(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7996107
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 46621512
(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-(2,6-dimethylphenyl)propanamide
CID 55421097
(2S)-N-cyclopropyl-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7420528
(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
(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)-N-(5-chloro-2-methoxyphenyl)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41095529
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8636040
N-(3-fluorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 46619617

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide?
The IUPAC name of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide (CID 46621478) is 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide?
The canonical SMILES for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide is CC(Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide?
The InChIKey is PIHJRXVQBYCRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-13(19(26)22-16-7-5-6-15(21)12-16)27-20-23-18(14-10-11-14)25(24-20)17-8-3-2-4-9-17/h2-9,12-14H,10-11H2,1H3,(H,22,26).
What are the key properties of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide?
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-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 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 46621478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).