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

C13H14F2N4OS — CID 42121929

IUPAC(2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCc1nc(S[C@H](C)C(=O)Nc2ccc(F)cc2F)n[nH]1
InChIInChI=1S/C13H14F2N4OS/c1-3-11-17-13(19-18-11)21-7(2)12(20)16-10-5-4-8(14)6-9(10)15/h4-7H,3H2,1-2H3,(H,16,20)(H,17,18,19)/t7-/m1/s1
InChIKeyUXJVEDOGILESSG-SSDOTTSWSA-N
MW312.35 g/mol
LogP2.76
Rot. Bonds5

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

(2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 42121929) has the molecular formula C13H14F2N4OS and a molecular weight of 312.35 g/mol. Its IUPAC name is (2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID42121929
Molecular FormulaC13H14F2N4OS
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name(2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCc1nc(S[C@H](C)C(=O)Nc2ccc(F)cc2F)n[nH]1
InChIInChI=1S/C13H14F2N4OS/c1-3-11-17-13(19-18-11)21-7(2)12(20)16-10-5-4-8(14)6-9(10)15/h4-7H,3H2,1-2H3,(H,16,20)(H,17,18,19)/t7-/m1/s1
InChIKeyUXJVEDOGILESSG-SSDOTTSWSA-N
XLogP2.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51318164
N-(4-ethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51318031
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 8985865
N-(2-chloro-4-fluorophenyl)-2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16587803
(2R)-N-(2,4-difluorophenyl)-2-(2,4-difluorophenyl)sulfanylpropanamide
CID 8975147
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 51318086
2-[[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 55328248
(2S)-N-(4-ethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42121877
(2S)-N-(2,5-difluorophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986294
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2,4-difluorophenyl)propanamide
CID 887088
N-(2,4-difluorophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 2947131
N-(2,5-difluorophenyl)-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55518434

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 42121929) is (2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCc1nc(S[C@H](C)C(=O)Nc2ccc(F)cc2F)n[nH]1.
What is the InChIKey of (2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is UXJVEDOGILESSG-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H14F2N4OS/c1-3-11-17-13(19-18-11)21-7(2)12(20)16-10-5-4-8(14)6-9(10)15/h4-7H,3H2,1-2H3,(H,16,20)(H,17,18,19)/t7-/m1/s1.
What are the key properties of (2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 312.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,4-difluorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 42121929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).