(2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

C16H20N4O2S — CID 51970127

IUPAC(2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESC[C@H](Sc1n[nH]c(=O)n1C)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C16H20N4O2S/c1-10(23-16-19-18-15(22)20(16)2)14(21)17-13-9-5-7-11-6-3-4-8-12(11)13/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H,17,21)(H,18,22)/t10-,13+/m0/s1
InChIKeyXRSQRQQSHGUUSI-GXFFZTMASA-N
MW332.43 g/mol
LogP1.78
Rot. Bonds4

About (2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

(2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (PubChem CID 51970127) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
PubChem CID51970127
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESC[C@H](Sc1n[nH]c(=O)n1C)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C16H20N4O2S/c1-10(23-16-19-18-15(22)20(16)2)14(21)17-13-9-5-7-11-6-3-4-8-12(11)13/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H,17,21)(H,18,22)/t10-,13+/m0/s1
InChIKeyXRSQRQQSHGUUSI-GXFFZTMASA-N
XLogP1.78
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 40749132
(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 40749131
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 8629800
2-(1-methyltetrazol-5-yl)sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4878952
(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 25345475
(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785079
(2S)-2-(1-ethyltetrazol-5-yl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 27143712
(2R)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7257729
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 16541085
(2R)-2-(2-fluorophenyl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 8830674
(2R)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7845470
(2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7557169

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The IUPAC name of (2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (CID 51970127) is (2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.
What is the SMILES notation for (2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The canonical SMILES for (2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is C[C@H](Sc1n[nH]c(=O)n1C)C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of (2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The InChIKey is XRSQRQQSHGUUSI-GXFFZTMASA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-10(23-16-19-18-15(22)20(16)2)14(21)17-13-9-5-7-11-6-3-4-8-12(11)13/h3-4,6,8,10,13H,5,7,9H2,1-2H3,(H,17,21)(H,18,22)/t10-,13+/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
(2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide has a molecular weight of 332.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is sourced from PubChem (CID 51970127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).