4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide

C19H19N5O3S2 — CID 153225745

IUPAC4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide
SMILESC=CCn1c(SCC(=O)Cc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccnc1
InChIInChI=1S/C19H19N5O3S2/c1-2-10-24-18(15-4-3-9-21-12-15)22-23-19(24)28-13-16(25)11-14-5-7-17(8-6-14)29(20,26)27/h2-9,12H,1,10-11,13H2,(H2,20,26,27)
InChIKeyWOOILIFLQDXYMA-UHFFFAOYSA-N
MW429.53 g/mol
LogP2.08
Rot. Bonds9

About 4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide

4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide (PubChem CID 153225745) has the molecular formula C19H19N5O3S2 and a molecular weight of 429.53 g/mol. Its IUPAC name is 4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide
PubChem CID153225745
Molecular FormulaC19H19N5O3S2
Molecular Weight429.53 g/mol
Exact Mass429.09
IUPAC Name4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide
SMILESC=CCn1c(SCC(=O)Cc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccnc1
InChIInChI=1S/C19H19N5O3S2/c1-2-10-24-18(15-4-3-9-21-12-15)22-23-19(24)28-13-16(25)11-14-5-7-17(8-6-14)29(20,26)27/h2-9,12H,1,10-11,13H2,(H2,20,26,27)
InChIKeyWOOILIFLQDXYMA-UHFFFAOYSA-N
XLogP2.08
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
CID 146945409
N-(4-ethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1315316
N-phenyl-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1304726
1-(4-methoxyphenyl)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 90366864
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40740868
N-[4-methoxy-3-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]phenyl]acetamide
CID 152827493
1-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-ethenylphenyl)propan-2-one
CID 157185473
2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6469495
1-(4-bromophenyl)-3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 149341891
N-(4-phenoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3604082
N-(2-phenoxyethyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17415790
N-(3-chloro-4-fluorophenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1046215

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide?
The IUPAC name of 4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide (CID 153225745) is 4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide?
The canonical SMILES for 4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide is C=CCn1c(SCC(=O)Cc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccnc1.
What is the InChIKey of 4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide?
The InChIKey is WOOILIFLQDXYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S2/c1-2-10-24-18(15-4-3-9-21-12-15)22-23-19(24)28-13-16(25)11-14-5-7-17(8-6-14)29(20,26)27/h2-9,12H,1,10-11,13H2,(H2,20,26,27).
What are the key properties of 4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide?
4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide has a molecular weight of 429.53 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-3-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]benzenesulfonamide is sourced from PubChem (CID 153225745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).