(E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide

C14H13N5OS — CID 108756509

IUPAC(E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide
SMILESCCSc1n[nH]c(NC(=O)/C(C#N)=C/c2ccccc2)n1
InChIInChI=1S/C14H13N5OS/c1-2-21-14-17-13(18-19-14)16-12(20)11(9-15)8-10-6-4-3-5-7-10/h3-8H,2H2,1H3,(H2,16,17,18,19,20)/b11-8+
InChIKeyRDMYRMQMBOEONP-DHZHZOJOSA-N
MW299.36 g/mol
LogP2.46
Rot. Bonds5

About (E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide

(E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide (PubChem CID 108756509) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide
PubChem CID108756509
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name(E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide
SMILESCCSc1n[nH]c(NC(=O)/C(C#N)=C/c2ccccc2)n1
InChIInChI=1S/C14H13N5OS/c1-2-21-14-17-13(18-19-14)16-12(20)11(9-15)8-10-6-4-3-5-7-10/h3-8H,2H2,1H3,(H2,16,17,18,19,20)/b11-8+
InChIKeyRDMYRMQMBOEONP-DHZHZOJOSA-N
XLogP2.46
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenoxybenzamide
CID 108733022
(Z)-2-cyano-3-phenyl-N-propylprop-2-enamide
CID 177400804
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-2-cyano-3-phenylprop-2-enamide
CID 9446969
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
(E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108756561
(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-phenylprop-2-enamide
CID 19227273
(E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide
CID 170916977
(E)-2-cyano-N-[2-[3-(dimethylamino)propylsulfanyl]phenyl]-3-phenylprop-2-enamide
CID 25111782
(Z)-2-cyano-3-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916518
2-bromo-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)propanamide
CID 108756412
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 170916221

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide (CID 108756509) is (E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide is CCSc1n[nH]c(NC(=O)/C(C#N)=C/c2ccccc2)n1.
What is the InChIKey of (E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide?
The InChIKey is RDMYRMQMBOEONP-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-2-21-14-17-13(18-19-14)16-12(20)11(9-15)8-10-6-4-3-5-7-10/h3-8H,2H2,1H3,(H2,16,17,18,19,20)/b11-8+.
What are the key properties of (E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide?
(E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide has a molecular weight of 299.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 108756509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).