(E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide

C22H24FN5OS — CID 42170871

IUPAC(E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESCC(C)Cn1c(CNC(=O)/C=C/c2cccc(F)c2)nnc1SCc1ccncc1
InChIInChI=1S/C22H24FN5OS/c1-16(2)14-28-20(26-27-22(28)30-15-18-8-10-24-11-9-18)13-25-21(29)7-6-17-4-3-5-19(23)12-17/h3-12,16H,13-15H2,1-2H3,(H,25,29)/b7-6+
InChIKeyUYVUUUBLMYDDGT-VOTSOKGWSA-N
MW425.53 g/mol
LogP4.09
Rot. Bonds9

About (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide

(E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide (PubChem CID 42170871) has the molecular formula C22H24FN5OS and a molecular weight of 425.53 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide
PubChem CID42170871
Molecular FormulaC22H24FN5OS
Molecular Weight425.53 g/mol
Exact Mass425.17
IUPAC Name(E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide
SMILESCC(C)Cn1c(CNC(=O)/C=C/c2cccc(F)c2)nnc1SCc1ccncc1
InChIInChI=1S/C22H24FN5OS/c1-16(2)14-28-20(26-27-22(28)30-15-18-8-10-24-11-9-18)13-25-21(29)7-6-17-4-3-5-19(23)12-17/h3-12,16H,13-15H2,1-2H3,(H,25,29)/b7-6+
InChIKeyUYVUUUBLMYDDGT-VOTSOKGWSA-N
XLogP4.09
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 25327658
4-fluoro-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26400126
N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 42433300
3-(4-methylphenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]propanamide
CID 26362324
(E)-3-(3-fluorophenyl)-N-[[4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 42363493
(E)-N-[[4-(4-fluorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 42277366
4-methoxy-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26358951
9-methyl-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]carbazole-3-carboxamide
CID 42277225
3-fluoro-N-[[4-(2-methylpropyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 26363042
3-(2-chlorophenyl)-N-[[4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]prop-2-enamide
CID 3594379
(E)-3-(3-fluorophenyl)-N-[2-(4-propan-2-ylphenyl)ethyl]prop-2-enamide
CID 7916981
N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-phenylprop-2-enamide
CID 3549691

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide (CID 42170871) is (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide is CC(C)Cn1c(CNC(=O)/C=C/c2cccc(F)c2)nnc1SCc1ccncc1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
The InChIKey is UYVUUUBLMYDDGT-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H24FN5OS/c1-16(2)14-28-20(26-27-22(28)30-15-18-8-10-24-11-9-18)13-25-21(29)7-6-17-4-3-5-19(23)12-17/h3-12,16H,13-15H2,1-2H3,(H,25,29)/b7-6+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide has a molecular weight of 425.53 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-[[4-(2-methylpropyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 42170871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).