(Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

C17H15N5O2S — CID 124662145

IUPAC(Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCCc1nc(S/C(=C\c2cn(CC#N)c3ccccc23)C(=O)O)n[nH]1
InChIInChI=1S/C17H15N5O2S/c1-2-15-19-17(21-20-15)25-14(16(23)24)9-11-10-22(8-7-18)13-6-4-3-5-12(11)13/h3-6,9-10H,2,8H2,1H3,(H,23,24)(H,19,20,21)/b14-9-
InChIKeySXMZEINHVSFACU-ZROIWOOFSA-N
MW353.41 g/mol
LogP3.06
Rot. Bonds6

About (Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

(Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 124662145) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is (Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
PubChem CID124662145
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name(Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCCc1nc(S/C(=C\c2cn(CC#N)c3ccccc23)C(=O)O)n[nH]1
InChIInChI=1S/C17H15N5O2S/c1-2-15-19-17(21-20-15)25-14(16(23)24)9-11-10-22(8-7-18)13-6-4-3-5-12(11)13/h3-6,9-10H,2,8H2,1H3,(H,23,24)(H,19,20,21)/b14-9-
InChIKeySXMZEINHVSFACU-ZROIWOOFSA-N
XLogP3.06
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126195543
2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate
CID 54715499
(Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
CID 124662118
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126251981
(E)-2-(3-bromophenyl)-3-[1-(cyanomethyl)indol-3-yl]prop-2-enenitrile
CID 126374501
2-[3-[(E)-[1-(2-ethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 126383659
2-[(4E)-4-[[1-(cyanomethyl)indol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126244969
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119
2-[3-[(Z)-(phenylhydrazinylidene)methyl]indol-1-yl]acetonitrile
CID 126381062
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]prop-2-enamide
CID 126382305
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 124662145) is (Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is CCc1nc(S/C(=C\c2cn(CC#N)c3ccccc23)C(=O)O)n[nH]1.
What is the InChIKey of (Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is SXMZEINHVSFACU-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-2-15-19-17(21-20-15)25-14(16(23)24)9-11-10-22(8-7-18)13-6-4-3-5-12(11)13/h3-6,9-10H,2,8H2,1H3,(H,23,24)(H,19,20,21)/b14-9-.
What are the key properties of (Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
(Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 353.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 124662145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).