1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide

C20H20FN5O2S — CID 68516115

IUPAC1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NC)c2CSc2cccc(F)c2)cc1
InChIInChI=1S/C20H20FN5O2S/c1-3-23-19(27)13-7-9-15(10-8-13)26-17(18(24-25-26)20(28)22-2)12-29-16-6-4-5-14(21)11-16/h4-11H,3,12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyFCDLSMZLPPRBFG-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.81
Rot. Bonds7

About 1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide

1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide (PubChem CID 68516115) has the molecular formula C20H20FN5O2S and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide
PubChem CID68516115
Molecular FormulaC20H20FN5O2S
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NC)c2CSc2cccc(F)c2)cc1
InChIInChI=1S/C20H20FN5O2S/c1-3-23-19(27)13-7-9-15(10-8-13)26-17(18(24-25-26)20(28)22-2)12-29-16-6-4-5-14(21)11-16/h4-11H,3,12H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyFCDLSMZLPPRBFG-UHFFFAOYSA-N
XLogP2.81
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(ethylcarbamoyl)phenyl]-N-[2-(3-fluorophenyl)ethyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69370914
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68516925
N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide
CID 87481331
N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69369241
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide
CID 69370655
N-[(3-ethoxyphenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69370009
N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68517301
N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69369969
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide
CID 69372432
methyl 2-[[1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carbonyl]amino]-3-phenylpropanoate
CID 68516273
N-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide
CID 30836868
methyl 5-ethyl-1-(3-fluorophenyl)triazole-4-carboxylate
CID 94068964

Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide?
The IUPAC name of 1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide (CID 68516115) is 1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide is CCNC(=O)c1ccc(-n2nnc(C(=O)NC)c2CSc2cccc(F)c2)cc1.
What is the InChIKey of 1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide?
The InChIKey is FCDLSMZLPPRBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2S/c1-3-23-19(27)13-7-9-15(10-8-13)26-17(18(24-25-26)20(28)22-2)12-29-16-6-4-5-14(21)11-16/h4-11H,3,12H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide?
1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenyl)sulfanylmethyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 68516115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).