N-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide

C21H17FN6OS — CID 30836868

IUPACN-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnn(-c2ccccc2)c1CSc1ncccn1
InChIInChI=1S/C21H17FN6OS/c22-16-9-7-15(8-10-16)13-25-20(29)19-18(14-30-21-23-11-4-12-24-21)28(27-26-19)17-5-2-1-3-6-17/h1-12H,13-14H2,(H,25,29)
InChIKeyZWTAUWDXMZCKNC-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.42
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide

N-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide (PubChem CID 30836868) has the molecular formula C21H17FN6OS and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide
PubChem CID30836868
Molecular FormulaC21H17FN6OS
Molecular Weight420.47 g/mol
Exact Mass420.12
IUPAC NameN-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nnn(-c2ccccc2)c1CSc1ncccn1
InChIInChI=1S/C21H17FN6OS/c22-16-9-7-15(8-10-16)13-25-20(29)19-18(14-30-21-23-11-4-12-24-21)28(27-26-19)17-5-2-1-3-6-17/h1-12H,13-14H2,(H,25,29)
InChIKeyZWTAUWDXMZCKNC-UHFFFAOYSA-N
XLogP3.42
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-propan-2-ylphenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid
CID 97036232
1-(4-bromophenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858215
N-[(4-fluorophenyl)methyl]-5-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46593628
5-amino-N-benzyl-1-phenyltriazole-4-carboxamide
CID 17015753
1-(3,4-dichlorophenyl)-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxylic acid
CID 97036222
5-ethyl-N-(4-fluorophenyl)-1-phenyltriazole-4-carboxamide
CID 15944151
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82201307
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125141
N-benzyl-5-(methoxymethyl)-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 16651847
N-[(4-ethoxyphenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 122172046
N-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-phenyltriazole-4-carboxamide
CID 23607974

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide (CID 30836868) is N-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide is O=C(NCc1ccc(F)cc1)c1nnn(-c2ccccc2)c1CSc1ncccn1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide?
The InChIKey is ZWTAUWDXMZCKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6OS/c22-16-9-7-15(8-10-16)13-25-20(29)19-18(14-30-21-23-11-4-12-24-21)28(27-26-19)17-5-2-1-3-6-17/h1-12H,13-14H2,(H,25,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide?
N-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 30836868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).