2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

C18H23N5O3S2 — CID 3226914

IUPAC2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C18H23N5O3S2/c1-3-10-19-16(24)13-27-18-21-20-17(22(18)2)14-6-8-15(9-7-14)28(25,26)23-11-4-5-12-23/h3,6-9H,1,4-5,10-13H2,2H3,(H,19,24)
InChIKeyKAPULMSPTDTHIN-UHFFFAOYSA-N
MW421.55 g/mol
LogP1.66
Rot. Bonds8

About 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide

2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 3226914) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID3226914
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC Name2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C
InChIInChI=1S/C18H23N5O3S2/c1-3-10-19-16(24)13-27-18-21-20-17(22(18)2)14-6-8-15(9-7-14)28(25,26)23-11-4-5-12-23/h3,6-9H,1,4-5,10-13H2,2H3,(H,19,24)
InChIKeyKAPULMSPTDTHIN-UHFFFAOYSA-N
XLogP1.66
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide (CID 3226914) is 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1C.
What is the InChIKey of 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is KAPULMSPTDTHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c1-3-10-19-16(24)13-27-18-21-20-17(22(18)2)14-6-8-15(9-7-14)28(25,26)23-11-4-5-12-23/h3,6-9H,1,4-5,10-13H2,2H3,(H,19,24).
What are the key properties of 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 421.55 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 3226914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).