(2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C17H23FN5O2S+ — CID 8906356

IUPAC(2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)C(N)=O
InChIInChI=1S/C17H22FN5O2S/c1-12(15(19)24)26-17-21-20-16(13-2-4-14(18)5-3-13)23(17)7-6-22-8-10-25-11-9-22/h2-5,12H,6-11H2,1H3,(H2,19,24)/p+1/t12-/m0/s1
InChIKeyGRNHGYPGRHQMDM-LBPRGKRZSA-O
MW380.47 g/mol
LogP-0.03
Rot. Bonds7

About (2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 8906356) has the molecular formula C17H23FN5O2S+ and a molecular weight of 380.47 g/mol. Its IUPAC name is (2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID8906356
Molecular FormulaC17H23FN5O2S+
Molecular Weight380.47 g/mol
Exact Mass380.16
IUPAC Name(2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)C(N)=O
InChIInChI=1S/C17H22FN5O2S/c1-12(15(19)24)26-17-21-20-16(13-2-4-14(18)5-3-13)23(17)7-6-22-8-10-25-11-9-22/h2-5,12H,6-11H2,1H3,(H2,19,24)/p+1/t12-/m0/s1
InChIKeyGRNHGYPGRHQMDM-LBPRGKRZSA-O
XLogP-0.03
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51209945
N-carbamoyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826292
(2R)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2488106
(2R)-2-[[5-(4-chlorophenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7276977
(2S)-2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2611243
(2S)-1-(4-fluorophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7681880
(2R)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528431
(2R)-N-cyclopropyl-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7252263
(2S)-1-(4-bromophenyl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 41214700
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3641292
N-ethyl-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78811891
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2998345

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 8906356) is (2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@H](Sc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)C(N)=O.
What is the InChIKey of (2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is GRNHGYPGRHQMDM-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H22FN5O2S/c1-12(15(19)24)26-17-21-20-16(13-2-4-14(18)5-3-13)23(17)7-6-22-8-10-25-11-9-22/h2-5,12H,6-11H2,1H3,(H2,19,24)/p+1/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 380.47 g/mol, XLogP of -0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(4-fluorophenyl)-4-(2-morpholin-4-ium-4-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 8906356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).