(2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H21N5O3S2 — CID 25491614

IUPAC(2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H21N5O3S2/c1-3-8-24-17(15-7-9-29(26,27)12-15)22-23-19(24)28-13(2)18(25)21-16-6-4-5-14(10-16)11-20/h3-6,10,13,15H,1,7-9,12H2,2H3,(H,21,25)/t13-,15+/m0/s1
InChIKeyNACFNLMHPRGTRK-DZGCQCFKSA-N
MW431.54 g/mol
LogP2.36
Rot. Bonds7

About (2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 25491614) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID25491614
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Name(2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H21N5O3S2/c1-3-8-24-17(15-7-9-29(26,27)12-15)22-23-19(24)28-13(2)18(25)21-16-6-4-5-14(10-16)11-20/h3-6,10,13,15H,1,7-9,12H2,2H3,(H,21,25)/t13-,15+/m0/s1
InChIKeyNACFNLMHPRGTRK-DZGCQCFKSA-N
XLogP2.36
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 45354810
N-(2,6-dimethylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43018160
N-(2-bromo-4-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24558706
N-(5-chloro-2-methylphenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24558708
(2R)-N-(3-cyanophenyl)-2-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7813784
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 45354657
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 43018118
(2S)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 40701987
(2S)-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 40701991
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 16502682
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 51234597
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylphenyl)propanamide
CID 42972151

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 25491614) is (2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is NACFNLMHPRGTRK-DZGCQCFKSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-3-8-24-17(15-7-9-29(26,27)12-15)22-23-19(24)28-13(2)18(25)21-16-6-4-5-14(10-16)11-20/h3-6,10,13,15H,1,7-9,12H2,2H3,(H,21,25)/t13-,15+/m0/s1.
What are the key properties of (2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 431.54 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyanophenyl)-2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 25491614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).