N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C14H15N5OS2 — CID 19716660

IUPACN-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(CC)nnc1SCC(=O)Nc1sccc1C#N
InChIInChI=1S/C14H15N5OS2/c1-3-6-19-11(4-2)17-18-14(19)22-9-12(20)16-13-10(8-15)5-7-21-13/h3,5,7H,1,4,6,9H2,2H3,(H,16,20)
InChIKeyNZCSPVQSSURSSN-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.69
Rot. Bonds7

About N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 19716660) has the molecular formula C14H15N5OS2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID19716660
Molecular FormulaC14H15N5OS2
Molecular Weight333.44 g/mol
Exact Mass333.07
IUPAC NameN-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(CC)nnc1SCC(=O)Nc1sccc1C#N
InChIInChI=1S/C14H15N5OS2/c1-3-6-19-11(4-2)17-18-14(19)22-9-12(20)16-13-10(8-15)5-7-21-13/h3,5,7H,1,4,6,9H2,2H3,(H,16,20)
InChIKeyNZCSPVQSSURSSN-UHFFFAOYSA-N
XLogP2.69
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-[[5-[(4-ethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632294
N-(3-cyanothiophen-2-yl)-2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165516
N-(3-cyanothiophen-2-yl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729944
N-(3-cyanothiophen-2-yl)-2-[[5-(5-ethylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718833
N-(3-cyanothiophen-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21165310
2-[[5-[(2-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 17269602
N-(3-cyanothiophen-2-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19724319
N-(3-cyanothiophen-2-yl)-2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19642732
N-(3-cyanothiophen-2-yl)-2-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725771
N-(3-cyanothiophen-2-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8723936
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 16541636
N-(3-cyanothiophen-2-yl)-2-[[4-ethyl-5-[(2-oxoazepan-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7727032

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 19716660) is N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(CC)nnc1SCC(=O)Nc1sccc1C#N.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is NZCSPVQSSURSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS2/c1-3-6-19-11(4-2)17-18-14(19)22-9-12(20)16-13-10(8-15)5-7-21-13/h3,5,7H,1,4,6,9H2,2H3,(H,16,20).
What are the key properties of N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 333.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-2-[(5-ethyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 19716660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).