(2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

C17H24N4OS — CID 94677261

IUPAC(2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESCCCCS[C@H](C)C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H24N4OS/c1-4-5-10-23-14(3)17(22)20-13(2)15-6-8-16(9-7-15)21-12-18-11-19-21/h6-9,11-14H,4-5,10H2,1-3H3,(H,20,22)/t13-,14+/m0/s1
InChIKeyQAQKUQKCYJLAMT-UONOGXRCSA-N
MW332.47 g/mol
LogP3.37
Rot. Bonds8

About (2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

(2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (PubChem CID 94677261) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is (2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
PubChem CID94677261
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name(2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESCCCCS[C@H](C)C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H24N4OS/c1-4-5-10-23-14(3)17(22)20-13(2)15-6-8-16(9-7-15)21-12-18-11-19-21/h6-9,11-14H,4-5,10H2,1-3H3,(H,20,22)/t13-,14+/m0/s1
InChIKeyQAQKUQKCYJLAMT-UONOGXRCSA-N
XLogP3.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-6-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridazine-3-carboxamide
CID 51197671
(E)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pent-2-enamide
CID 95330155
2-amino-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide;hydrochloride
CID 119271884
(2R)-2-but-3-enoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 95272174
(2R)-2-but-3-enoxy-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 95272171
2-butylsulfanyl-N-[1-(4-sulfamoylphenyl)ethyl]propanamide
CID 134037901
2-(ethylamino)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrimidine-5-carboxamide
CID 97138534
3-phenyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 78804509
1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 74231995
2-naphthalen-1-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 7582783
N-[(2R)-1-oxo-3-phenyl-1-[[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]propan-2-yl]benzamide
CID 25496868
N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-2H-triazole-4-carboxamide
CID 95715538

Frequently Asked Questions

What is the IUPAC name of (2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The IUPAC name of (2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (CID 94677261) is (2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is CCCCS[C@H](C)C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1.
What is the InChIKey of (2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The InChIKey is QAQKUQKCYJLAMT-UONOGXRCSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-4-5-10-23-14(3)17(22)20-13(2)15-6-8-16(9-7-15)21-12-18-11-19-21/h6-9,11-14H,4-5,10H2,1-3H3,(H,20,22)/t13-,14+/m0/s1.
What are the key properties of (2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
(2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide has a molecular weight of 332.47 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butylsulfanyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 94677261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).