N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H25N5OS — CID 7239997

IUPACN-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC[C@H](C)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1CC
InChIInChI=1S/C21H25N5OS/c1-4-15(3)17-8-6-7-9-18(17)23-19(27)14-28-21-25-24-20(26(21)5-2)16-10-12-22-13-11-16/h6-13,15H,4-5,14H2,1-3H3,(H,23,27)/t15-/m0/s1
InChIKeyFHNQTKINWWILJG-HNNXBMFYSA-N
MW395.53 g/mol
LogP4.60
Rot. Bonds8

About N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 7239997) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID7239997
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC[C@H](C)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1CC
InChIInChI=1S/C21H25N5OS/c1-4-15(3)17-8-6-7-9-18(17)23-19(27)14-28-21-25-24-20(26(21)5-2)16-10-12-22-13-11-16/h6-13,15H,4-5,14H2,1-3H3,(H,23,27)/t15-/m0/s1
InChIKeyFHNQTKINWWILJG-HNNXBMFYSA-N
XLogP4.60
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2S)-butan-2-yl]phenyl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813603
N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1264525
N-(2-butan-2-ylphenyl)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23877472
N-[2-[(2S)-butan-2-yl]phenyl]-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723748
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 1289343
N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7876694
N-[2-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7876691
N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2401344
N-carbamoyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2618664
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[(2S)-butan-2-yl]phenyl]acetamide
CID 7845285
N-(2-chlorophenyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005687
N-(2-ethoxyphenyl)-2-[[4-ethyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303156

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 7239997) is N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC[C@H](C)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1CC.
What is the InChIKey of N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is FHNQTKINWWILJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-4-15(3)17-8-6-7-9-18(17)23-19(27)14-28-21-25-24-20(26(21)5-2)16-10-12-22-13-11-16/h6-13,15H,4-5,14H2,1-3H3,(H,23,27)/t15-/m0/s1.
What are the key properties of N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 395.53 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-butan-2-yl]phenyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7239997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).