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

C22H24N4OS — CID 7557169

IUPAC(2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESCc1ccc(-c2nc(S[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)n[nH]2)cc1
InChIInChI=1S/C22H24N4OS/c1-14-10-12-17(13-11-14)20-24-22(26-25-20)28-15(2)21(27)23-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-13,15,19H,5,7,9H2,1-2H3,(H,23,27)(H,24,25,26)/t15-,19-/m1/s1
InChIKeyIOQASIVGODJVTR-DNVCBOLYSA-N
MW392.53 g/mol
LogP4.45
Rot. Bonds5

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

(2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (PubChem CID 7557169) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
PubChem CID7557169
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name(2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESCc1ccc(-c2nc(S[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)n[nH]2)cc1
InChIInChI=1S/C22H24N4OS/c1-14-10-12-17(13-11-14)20-24-22(26-25-20)28-15(2)21(27)23-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-13,15,19H,5,7,9H2,1-2H3,(H,23,27)(H,24,25,26)/t15-,19-/m1/s1
InChIKeyIOQASIVGODJVTR-DNVCBOLYSA-N
XLogP4.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(2R)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 7785079
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8553826
(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
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 4817958
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 9361113
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 9361111
(2R)-2-(2-fluorophenyl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 8830674
(2S)-2-(2-methylquinazolin-4-yl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7145103
(2R)-2-(2-methylquinazolin-4-yl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7145104
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 29318003

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The IUPAC name of (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) is (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The canonical SMILES for (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is Cc1ccc(-c2nc(S[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)n[nH]2)cc1.
What is the InChIKey of (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The InChIKey is IOQASIVGODJVTR-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-14-10-12-17(13-11-14)20-24-22(26-25-20)28-15(2)21(27)23-19-9-5-7-16-6-3-4-8-18(16)19/h3-4,6,8,10-13,15,19H,5,7,9H2,1-2H3,(H,23,27)(H,24,25,26)/t15-,19-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
(2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide has a molecular weight of 392.53 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is sourced from PubChem (CID 7557169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).