1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide

C22H24FN5O2S — CID 69370914

IUPAC1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NCCc3cccc(F)c3)c2CSC)cc1
InChIInChI=1S/C22H24FN5O2S/c1-3-24-21(29)16-7-9-18(10-8-16)28-19(14-31-2)20(26-27-28)22(30)25-12-11-15-5-4-6-17(23)13-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyCNBJELBSAMGKJY-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.99
Rot. Bonds9

About 1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide

1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide (PubChem CID 69370914) has the molecular formula C22H24FN5O2S and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
PubChem CID69370914
Molecular FormulaC22H24FN5O2S
Molecular Weight441.53 g/mol
Exact Mass441.16
IUPAC Name1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NCCc3cccc(F)c3)c2CSC)cc1
InChIInChI=1S/C22H24FN5O2S/c1-3-24-21(29)16-7-9-18(10-8-16)28-19(14-31-2)20(26-27-28)22(30)25-12-11-15-5-4-6-17(23)13-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyCNBJELBSAMGKJY-UHFFFAOYSA-N
XLogP2.99
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide
CID 69370655
N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68517301
N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69369241
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68516925
1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide
CID 68516115
methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate
CID 68516273
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide
CID 69372432
N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69369969
N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide
CID 87481331
4-amino-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 43565816
4-chloro-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 9051887
N-ethyl-4-[[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111396552

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide (CID 69370914) is 1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide is CCNC(=O)c1ccc(-n2nnc(C(=O)NCCc3cccc(F)c3)c2CSC)cc1.
What is the InChIKey of 1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
The InChIKey is CNBJELBSAMGKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2S/c1-3-24-21(29)16-7-9-18(10-8-16)28-19(14-31-2)20(26-27-28)22(30)25-12-11-15-5-4-6-17(23)13-15/h4-10,13H,3,11-12,14H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 69370914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).