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

C16H19FN4OS — CID 8959806

IUPAC(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2cccc(F)c2)nnc1C1CC1
InChIInChI=1S/C16H19FN4OS/c1-3-21-14(11-7-8-11)19-20-16(21)23-10(2)15(22)18-13-6-4-5-12(17)9-13/h4-6,9-11H,3,7-8H2,1-2H3,(H,18,22)/t10-/m1/s1
InChIKeyKOUCRDWMNQZYLF-SNVBAGLBSA-N
MW334.42 g/mol
LogP3.43
Rot. Bonds6

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

(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide (PubChem CID 8959806) has the molecular formula C16H19FN4OS and a molecular weight of 334.42 g/mol. Its IUPAC name is (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
PubChem CID8959806
Molecular FormulaC16H19FN4OS
Molecular Weight334.42 g/mol
Exact Mass334.13
IUPAC Name(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2cccc(F)c2)nnc1C1CC1
InChIInChI=1S/C16H19FN4OS/c1-3-21-14(11-7-8-11)19-20-16(21)23-10(2)15(22)18-13-6-4-5-12(17)9-13/h4-6,9-11H,3,7-8H2,1-2H3,(H,18,22)/t10-/m1/s1
InChIKeyKOUCRDWMNQZYLF-SNVBAGLBSA-N
XLogP3.43
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 8724013
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-difluorophenyl)propanamide
CID 46624738
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723972
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8959833
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 8723904
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959853
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46618194
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 78628379
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
CID 51209777
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 8959812
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 51234488
N-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 51209825

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide (CID 8959806) is (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide is CCn1c(S[C@H](C)C(=O)Nc2cccc(F)c2)nnc1C1CC1.
What is the InChIKey of (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide?
The InChIKey is KOUCRDWMNQZYLF-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19FN4OS/c1-3-21-14(11-7-8-11)19-20-16(21)23-10(2)15(22)18-13-6-4-5-12(17)9-13/h4-6,9-11H,3,7-8H2,1-2H3,(H,18,22)/t10-/m1/s1.
What are the key properties of (2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide?
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide has a molecular weight of 334.42 g/mol, XLogP of 3.43, 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-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 8959806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).