2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide

C20H24N4OS2 — CID 46661201

IUPAC2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide
SMILESCCCC(NC(=O)C(C)Sc1nnc(-c2cccs2)n1C)c1ccccc1
InChIInChI=1S/C20H24N4OS2/c1-4-9-16(15-10-6-5-7-11-15)21-19(25)14(2)27-20-23-22-18(24(20)3)17-12-8-13-26-17/h5-8,10-14,16H,4,9H2,1-3H3,(H,21,25)
InChIKeyMBGDYMFOARLNOR-UHFFFAOYSA-N
MW400.57 g/mol
LogP4.68
Rot. Bonds8

About 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide

2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide (PubChem CID 46661201) has the molecular formula C20H24N4OS2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide.

Molecular Properties

Compound Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide
PubChem CID46661201
Molecular FormulaC20H24N4OS2
Molecular Weight400.57 g/mol
Exact Mass400.14
IUPAC Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide
SMILESCCCC(NC(=O)C(C)Sc1nnc(-c2cccs2)n1C)c1ccccc1
InChIInChI=1S/C20H24N4OS2/c1-4-9-16(15-10-6-5-7-11-15)21-19(25)14(2)27-20-23-22-18(24(20)3)17-12-8-13-26-17/h5-8,10-14,16H,4,9H2,1-3H3,(H,21,25)
InChIKeyMBGDYMFOARLNOR-UHFFFAOYSA-N
XLogP4.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide with MolForge

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Related Compounds

(2R)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 41235221
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylbutyl]propanamide
CID 9457472
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 16608867
N-benzhydryl-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42975700
(2R)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 29440459
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide
CID 47145785
(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-N-[(1R)-1-phenylbutyl]propanamide
CID 40751028
N-tert-butyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51280582
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7266189
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 8879020
(2S)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylbutyl]propanamide
CID 9488023
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1375456

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide?
The IUPAC name of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide (CID 46661201) is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide.
What is the SMILES notation for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide?
The canonical SMILES for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide is CCCC(NC(=O)C(C)Sc1nnc(-c2cccs2)n1C)c1ccccc1.
What is the InChIKey of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide?
The InChIKey is MBGDYMFOARLNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS2/c1-4-9-16(15-10-6-5-7-11-15)21-19(25)14(2)27-20-23-22-18(24(20)3)17-12-8-13-26-17/h5-8,10-14,16H,4,9H2,1-3H3,(H,21,25).
What are the key properties of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide?
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide has a molecular weight of 400.57 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)propanamide is sourced from PubChem (CID 46661201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).