(2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

C26H30N6O2S — CID 51536460

IUPAC(2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2S[C@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C26H30N6O2S/c1-6-34-22-14-12-21(13-15-22)32-23(16-20-10-8-7-9-11-20)28-29-26(32)35-19(4)25(33)27-24-17(2)30-31(5)18(24)3/h7-15,19H,6,16H2,1-5H3,(H,27,33)/t19-/m1/s1
InChIKeyGJPNVSUYPCCBSR-LJQANCHMSA-N
MW490.63 g/mol
LogP4.73
Rot. Bonds9

About (2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 51536460) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is (2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID51536460
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name(2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2S[C@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C26H30N6O2S/c1-6-34-22-14-12-21(13-15-22)32-23(16-20-10-8-7-9-11-20)28-29-26(32)35-19(4)25(33)27-24-17(2)30-31(5)18(24)3/h7-15,19H,6,16H2,1-5H3,(H,27,33)/t19-/m1/s1
InChIKeyGJPNVSUYPCCBSR-LJQANCHMSA-N
XLogP4.73
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide with MolForge

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Related Compounds

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 45020890
(2S)-N-(4-ethoxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1313893
(2R)-2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 51465567
(2R)-2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 40990824
methyl (2R)-2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7207287
2-[[5-benzyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 3140110
methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 42889399
(2S)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8845102
(2S)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 1136417
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 46695495
2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1071740
N-(4-acetylphenyl)-2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42981283

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 51536460) is (2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is CCOc1ccc(-n2c(Cc3ccccc3)nnc2S[C@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1.
What is the InChIKey of (2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is GJPNVSUYPCCBSR-LJQANCHMSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-6-34-22-14-12-21(13-15-22)32-23(16-20-10-8-7-9-11-20)28-29-26(32)35-19(4)25(33)27-24-17(2)30-31(5)18(24)3/h7-15,19H,6,16H2,1-5H3,(H,27,33)/t19-/m1/s1.
What are the key properties of (2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 490.63 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 51536460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).