(2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide

C17H20N4OS — CID 95150011

IUPAC(2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide
SMILESC#CCN(Cc1ccc(C)cc1)C(=O)[C@H](C)Sc1nncn1C
InChIInChI=1S/C17H20N4OS/c1-5-10-21(11-15-8-6-13(2)7-9-15)16(22)14(3)23-17-19-18-12-20(17)4/h1,6-9,12,14H,10-11H2,2-4H3/t14-/m0/s1
InChIKeyGWKBMIOZIAUAFL-AWEZNQCLSA-N
MW328.44 g/mol
LogP2.27
Rot. Bonds6

About (2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide

(2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide (PubChem CID 95150011) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is (2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide
PubChem CID95150011
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name(2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide
SMILESC#CCN(Cc1ccc(C)cc1)C(=O)[C@H](C)Sc1nncn1C
InChIInChI=1S/C17H20N4OS/c1-5-10-21(11-15-8-6-13(2)7-9-15)16(22)14(3)23-17-19-18-12-20(17)4/h1,6-9,12,14H,10-11H2,2-4H3/t14-/m0/s1
InChIKeyGWKBMIOZIAUAFL-AWEZNQCLSA-N
XLogP2.27
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide?
The IUPAC name of (2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide (CID 95150011) is (2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide.
What is the SMILES notation for (2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide?
The canonical SMILES for (2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide is C#CCN(Cc1ccc(C)cc1)C(=O)[C@H](C)Sc1nncn1C.
What is the InChIKey of (2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide?
The InChIKey is GWKBMIOZIAUAFL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-5-10-21(11-15-8-6-13(2)7-9-15)16(22)14(3)23-17-19-18-12-20(17)4/h1,6-9,12,14H,10-11H2,2-4H3/t14-/m0/s1.
What are the key properties of (2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide?
(2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide has a molecular weight of 328.44 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-methylphenyl)methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 95150011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).