2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide

C19H20ClN5OS — CID 4817445

IUPAC2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
SMILESC=CCn1c(SCC(=O)NC(C)(C#N)C2CC2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN5OS/c1-3-10-25-17(13-4-8-15(20)9-5-13)23-24-18(25)27-11-16(26)22-19(2,12-21)14-6-7-14/h3-5,8-9,14H,1,6-7,10-11H2,2H3,(H,22,26)
InChIKeyZMPWQNZVKGPVCM-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.69
Rot. Bonds8

About 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide

2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide (PubChem CID 4817445) has the molecular formula C19H20ClN5OS and a molecular weight of 401.92 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
PubChem CID4817445
Molecular FormulaC19H20ClN5OS
Molecular Weight401.92 g/mol
Exact Mass401.11
IUPAC Name2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
SMILESC=CCn1c(SCC(=O)NC(C)(C#N)C2CC2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN5OS/c1-3-10-25-17(13-4-8-15(20)9-5-13)23-24-18(25)27-11-16(26)22-19(2,12-21)14-6-7-14/h3-5,8-9,14H,1,6-7,10-11H2,2H3,(H,22,26)
InChIKeyZMPWQNZVKGPVCM-UHFFFAOYSA-N
XLogP3.69
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.69
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

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2465028
N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4817319
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 112785564
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 9340645
N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4817306
1-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 2048716
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 78589384
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclopropylcarbamoyl)acetamide
CID 7869592
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 2466964
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2575354
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 78764782
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2575102

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide (CID 4817445) is 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide is C=CCn1c(SCC(=O)NC(C)(C#N)C2CC2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide?
The InChIKey is ZMPWQNZVKGPVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5OS/c1-3-10-25-17(13-4-8-15(20)9-5-13)23-24-18(25)27-11-16(26)22-19(2,12-21)14-6-7-14/h3-5,8-9,14H,1,6-7,10-11H2,2H3,(H,22,26).
What are the key properties of 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide?
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide has a molecular weight of 401.92 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide is sourced from PubChem (CID 4817445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).