2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide

C22H30N4O2S — CID 19639701

IUPAC2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
SMILESC=CCn1c(SCC(=O)NC2CC2)nnc1C(C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H30N4O2S/c1-6-13-26-20(24-25-21(26)29-14-19(27)23-17-9-10-17)15(2)28-18-11-7-16(8-12-18)22(3,4)5/h6-8,11-12,15,17H,1,9-10,13-14H2,2-5H3,(H,23,27)
InChIKeySTQJXPNKSCRAAU-UHFFFAOYSA-N
MW414.58 g/mol
LogP4.27
Rot. Bonds9

About 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide

2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide (PubChem CID 19639701) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
PubChem CID19639701
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
SMILESC=CCn1c(SCC(=O)NC2CC2)nnc1C(C)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H30N4O2S/c1-6-13-26-20(24-25-21(26)29-14-19(27)23-17-9-10-17)15(2)28-18-11-7-16(8-12-18)22(3,4)5/h6-8,11-12,15,17H,1,9-10,13-14H2,2-5H3,(H,23,27)
InChIKeySTQJXPNKSCRAAU-UHFFFAOYSA-N
XLogP4.27
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 54.27
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-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 19639699
N-cyclopentyl-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640639
N-cycloheptyl-2-[[5-[(1R)-1-phenoxyethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27525050
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 17306838
N-benzyl-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639684
N-(4-bromophenyl)-2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639634
N-cyclopropyl-2-[(5-propan-2-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19717271
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 19639645
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 19639666
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 19639655
dimethyl 5-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19639619
methyl 2-[[2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19639620

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide (CID 19639701) is 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide is C=CCn1c(SCC(=O)NC2CC2)nnc1C(C)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
The InChIKey is STQJXPNKSCRAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-6-13-26-20(24-25-21(26)29-14-19(27)23-17-9-10-17)15(2)28-18-11-7-16(8-12-18)22(3,4)5/h6-8,11-12,15,17H,1,9-10,13-14H2,2-5H3,(H,23,27).
What are the key properties of 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide?
2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide has a molecular weight of 414.58 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(4-tert-butylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide is sourced from PubChem (CID 19639701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).