(2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H22FN5OS — CID 39819213

IUPAC(2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2)nnc1-c1cccnc1
InChIInChI=1S/C20H22FN5OS/c1-13(2)12-26-18(15-5-4-10-22-11-15)24-25-20(26)28-14(3)19(27)23-17-8-6-16(21)7-9-17/h4-11,13-14H,12H2,1-3H3,(H,23,27)/t14-/m0/s1
InChIKeyVOEDYDXSFZQMGS-AWEZNQCLSA-N
MW399.50 g/mol
LogP4.25
Rot. Bonds7

About (2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 39819213) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is (2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID39819213
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name(2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2)nnc1-c1cccnc1
InChIInChI=1S/C20H22FN5OS/c1-13(2)12-26-18(15-5-4-10-22-11-15)24-25-20(26)28-14(3)19(27)23-17-8-6-16(21)7-9-17/h4-11,13-14H,12H2,1-3H3,(H,23,27)/t14-/m0/s1
InChIKeyVOEDYDXSFZQMGS-AWEZNQCLSA-N
XLogP4.25
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 7298868
N-cyclopentyl-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25239114
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
CID 42974821
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 3140148
(2S)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 9408159
N-(4-tert-butylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112785797
(2S)-N-(4-methoxyphenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40975802
N-(3,4-difluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25238991
N-(4-chlorophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 78764714
4-[[2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521864
2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 66522001
(2S)-N-phenyl-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1147455

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 39819213) is (2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(C)Cn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2)nnc1-c1cccnc1.
What is the InChIKey of (2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is VOEDYDXSFZQMGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22FN5OS/c1-13(2)12-26-18(15-5-4-10-22-11-15)24-25-20(26)28-14(3)19(27)23-17-8-6-16(21)7-9-17/h4-11,13-14H,12H2,1-3H3,(H,23,27)/t14-/m0/s1.
What are the key properties of (2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 399.50 g/mol, XLogP of 4.25, 7 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-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 39819213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).