(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide

C17H16FN5O3S2 — CID 41071894

IUPAC(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1cccs1
InChIInChI=1S/C17H16FN5O3S2/c1-3-22-15(14-5-4-8-27-14)20-21-17(22)28-10(2)16(24)19-11-6-7-12(18)13(9-11)23(25)26/h4-10H,3H2,1-2H3,(H,19,24)/t10-/m1/s1
InChIKeyZRHSLDKKMZJUFR-SNVBAGLBSA-N
MW421.48 g/mol
LogP4.19
Rot. Bonds7

About (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide

(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide (PubChem CID 41071894) has the molecular formula C17H16FN5O3S2 and a molecular weight of 421.48 g/mol. Its IUPAC name is (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
PubChem CID41071894
Molecular FormulaC17H16FN5O3S2
Molecular Weight421.48 g/mol
Exact Mass421.07
IUPAC Name(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
SMILESCCn1c(S[C@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1cccs1
InChIInChI=1S/C17H16FN5O3S2/c1-3-22-15(14-5-4-8-27-14)20-21-17(22)28-10(2)16(24)19-11-6-7-12(18)13(9-11)23(25)26/h4-10H,3H2,1-2H3,(H,19,24)/t10-/m1/s1
InChIKeyZRHSLDKKMZJUFR-SNVBAGLBSA-N
XLogP4.19
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 46618194
N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42969214
2-[[4-ethyl-5-[1-(4-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 43883767
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 2586468
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 2457916
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7266226
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-difluorophenyl)propanamide
CID 46620010
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 2633812
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739908
N-(4-fluoro-3-nitrophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43868895
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide
CID 9026299
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 60598265

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide (CID 41071894) is (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide is CCn1c(S[C@H](C)C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1cccs1.
What is the InChIKey of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?
The InChIKey is ZRHSLDKKMZJUFR-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16FN5O3S2/c1-3-22-15(14-5-4-8-27-14)20-21-17(22)28-10(2)16(24)19-11-6-7-12(18)13(9-11)23(25)26/h4-10H,3H2,1-2H3,(H,19,24)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide?
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide has a molecular weight of 421.48 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluoro-3-nitrophenyl)propanamide is sourced from PubChem (CID 41071894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).