N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide

C21H21ClFN5O2S — CID 69369241

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NCc3c(F)cccc3Cl)c2CSC)cc1
InChIInChI=1S/C21H21ClFN5O2S/c1-3-24-20(29)13-7-9-14(10-8-13)28-18(12-31-2)19(26-27-28)21(30)25-11-15-16(22)5-4-6-17(15)23/h4-10H,3,11-12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyOICSMKQTQIOFBO-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.60
Rot. Bonds8

About N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide (PubChem CID 69369241) has the molecular formula C21H21ClFN5O2S and a molecular weight of 461.95 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
PubChem CID69369241
Molecular FormulaC21H21ClFN5O2S
Molecular Weight461.95 g/mol
Exact Mass461.11
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
SMILESCCNC(=O)c1ccc(-n2nnc(C(=O)NCc3c(F)cccc3Cl)c2CSC)cc1
InChIInChI=1S/C21H21ClFN5O2S/c1-3-24-20(29)13-7-9-14(10-8-13)28-18(12-31-2)19(26-27-28)21(30)25-11-15-16(22)5-4-6-17(15)23/h4-10H,3,11-12H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyOICSMKQTQIOFBO-UHFFFAOYSA-N
XLogP3.60
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.60
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
N-[(5-chlorothiophen-2-yl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 69369969
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68516925
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(3-pyrrol-1-ylphenyl)methyl]triazole-4-carboxamide
CID 69370655
1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)-N-[(2-phenylmethoxy-4-pyridinyl)methyl]triazole-4-carboxamide
CID 69372432
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 2804312
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
N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 68650924
N-(2-amino-3-phenylpropanoyl)-1-[4-(ethylcarbamoyl)phenyl]-N-[(3-fluorophenyl)methyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide
CID 68517301
N-(2,2-difluoroethyl)-1-[4-(ethylcarbamoyl)phenyl]-5-[(3-fluorophenoxy)methyl]triazole-4-carboxamide
CID 87481331
N-[2-(2,6-difluorophenyl)ethyl]-4-methylsulfanylbenzamide
CID 78892562

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide (CID 69369241) is N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide is CCNC(=O)c1ccc(-n2nnc(C(=O)NCc3c(F)cccc3Cl)c2CSC)cc1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
The InChIKey is OICSMKQTQIOFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2S/c1-3-24-20(29)13-7-9-14(10-8-13)28-18(12-31-2)19(26-27-28)21(30)25-11-15-16(22)5-4-6-17(15)23/h4-10H,3,11-12H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-1-[4-(ethylcarbamoyl)phenyl]-5-(methylsulfanylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 69369241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).