N-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24N4OS2 — CID 2031387

IUPACN-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C21H24N4OS2/c1-4-11-25-19(13-16-8-7-12-27-16)23-24-21(25)28-14-20(26)22-18-10-6-5-9-17(18)15(2)3/h4-10,12,15H,1,11,13-14H2,2-3H3,(H,22,26)
InChIKeyQSPKTJMAVGMGIE-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.97
Rot. Bonds9

About N-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2031387) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2031387
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC NameN-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C21H24N4OS2/c1-4-11-25-19(13-16-8-7-12-27-16)23-24-21(25)28-14-20(26)22-18-10-6-5-9-17(18)15(2)3/h4-10,12,15H,1,11,13-14H2,2-3H3,(H,22,26)
InChIKeyQSPKTJMAVGMGIE-UHFFFAOYSA-N
XLogP4.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 40604056
N-(3,5-dimethylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040986
N-(2-ethylphenyl)-2-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 3923698
2-chloro-N-[[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360381
2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 6459926
N-(2-fluorophenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7742757
2-[[5-(2,4-dichlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 21378459
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 43870315
N-(2-chlorophenyl)-2-[5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]acetamide
CID 4026247
2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17136822
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126365987
4-methyl-N-[(1S)-2-methyl-1-[5-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126363979

Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2031387) is N-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1C(C)C.
What is the InChIKey of N-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QSPKTJMAVGMGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-4-11-25-19(13-16-8-7-12-27-16)23-24-21(25)28-14-20(26)22-18-10-6-5-9-17(18)15(2)3/h4-10,12,15H,1,11,13-14H2,2-3H3,(H,22,26).
What are the key properties of N-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 412.58 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propan-2-ylphenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2031387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).