(2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C18H17FN4O2S — CID 7902232

IUPAC(2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cccc(-n2cnnc2S[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C18H17FN4O2S/c1-12(17(24)21-14-8-6-13(19)7-9-14)26-18-22-20-11-23(18)15-4-3-5-16(10-15)25-2/h3-12H,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyKAAWUKXZJVFRTD-LBPRGKRZSA-N
MW372.43 g/mol
LogP3.53
Rot. Bonds6

About (2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 7902232) has the molecular formula C18H17FN4O2S and a molecular weight of 372.43 g/mol. Its IUPAC name is (2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID7902232
Molecular FormulaC18H17FN4O2S
Molecular Weight372.43 g/mol
Exact Mass372.11
IUPAC Name(2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cccc(-n2cnnc2S[C@@H](C)C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C18H17FN4O2S/c1-12(17(24)21-14-8-6-13(19)7-9-14)26-18-22-20-11-23(18)15-4-3-5-16(10-15)25-2/h3-12H,1-2H3,(H,21,24)/t12-/m0/s1
InChIKeyKAAWUKXZJVFRTD-LBPRGKRZSA-N
XLogP3.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7902224
N-(3,5-dimethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16529743
methyl (2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7902783
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41168965
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-acetylphenyl)propanamide
CID 46574168
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42975038
(2S)-2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 25345802
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7902736
1-(4-ethylphenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 18085602
(2R)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 2091459
(2R)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 7902700
(2R)-N-(4-methoxyphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]propanamide
CID 94083174

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 7902232) is (2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1cccc(-n2cnnc2S[C@@H](C)C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of (2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is KAAWUKXZJVFRTD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17FN4O2S/c1-12(17(24)21-14-8-6-13(19)7-9-14)26-18-22-20-11-23(18)15-4-3-5-16(10-15)25-2/h3-12H,1-2H3,(H,21,24)/t12-/m0/s1.
What are the key properties of (2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 372.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluorophenyl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 7902232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).