(2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

C24H29N5O2S — CID 41071901

IUPAC(2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1
InChIInChI=1S/C24H29N5O2S/c1-16(21(30)26-22(31)25-5)32-23-28-27-20(29(23)15-17-9-7-6-8-10-17)18-11-13-19(14-12-18)24(2,3)4/h6-14,16H,15H2,1-5H3,(H2,25,26,30,31)/t16-/m0/s1
InChIKeyRUWSHGFLHGXQCB-INIZCTEOSA-N
MW451.60 g/mol
LogP4.23
Rot. Bonds6

About (2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide

(2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 41071901) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is (2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID41071901
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name(2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1
InChIInChI=1S/C24H29N5O2S/c1-16(21(30)26-22(31)25-5)32-23-28-27-20(29(23)15-17-9-7-6-8-10-17)18-11-13-19(14-12-18)24(2,3)4/h6-14,16H,15H2,1-5H3,(H2,25,26,30,31)/t16-/m0/s1
InChIKeyRUWSHGFLHGXQCB-INIZCTEOSA-N
XLogP4.23
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4818164
(2S)-2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7442349
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4815371
(2S)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7265774
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46810738
3-benzhydrylsulfanyl-4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazole
CID 2432765
(2R)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 8938930
N-[2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16568918
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 3542969
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7681702
N-(benzylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46672207
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 4519276

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (CID 41071901) is (2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1.
What is the InChIKey of (2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is RUWSHGFLHGXQCB-INIZCTEOSA-N. The full InChI is InChI=1S/C24H29N5O2S/c1-16(21(30)26-22(31)25-5)32-23-28-27-20(29(23)15-17-9-7-6-8-10-17)18-11-13-19(14-12-18)24(2,3)4/h6-14,16H,15H2,1-5H3,(H2,25,26,30,31)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
(2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 451.60 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 41071901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).