N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide

C21H16Cl2N4O2S — CID 19490981

IUPACN-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ncn(Cc2c(Cl)cccc2Cl)n1)c1cc(COc2ccccc2)cs1
InChIInChI=1S/C21H16Cl2N4O2S/c22-17-7-4-8-18(23)16(17)10-27-13-24-21(26-27)25-20(28)19-9-14(12-30-19)11-29-15-5-2-1-3-6-15/h1-9,12-13H,10-11H2,(H,25,26,28)
InChIKeyBCFVHWLXECLKRM-UHFFFAOYSA-N
MW459.36 g/mol
LogP5.53
Rot. Bonds7

About N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide

N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide (PubChem CID 19490981) has the molecular formula C21H16Cl2N4O2S and a molecular weight of 459.36 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide
PubChem CID19490981
Molecular FormulaC21H16Cl2N4O2S
Molecular Weight459.36 g/mol
Exact Mass458.04
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ncn(Cc2c(Cl)cccc2Cl)n1)c1cc(COc2ccccc2)cs1
InChIInChI=1S/C21H16Cl2N4O2S/c22-17-7-4-8-18(23)16(17)10-27-13-24-21(26-27)25-20(28)19-9-14(12-30-19)11-29-15-5-2-1-3-6-15/h1-9,12-13H,10-11H2,(H,25,26,28)
InChIKeyBCFVHWLXECLKRM-UHFFFAOYSA-N
XLogP5.53
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.36
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide
CID 19499070
4-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503171
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19469549
4-[(3-fluorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19493284
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(naphthalen-2-yloxymethyl)thiophene-2-carboxamide
CID 19499068
4-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503147
4-[(4-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19503393
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2,3-dihydro-1H-inden-5-yloxymethyl)thiophene-2-carboxamide
CID 19486544
N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(3-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19491217
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495129
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(4-methylphenoxy)methyl]thiophene-2-carboxamide
CID 19493044
4-[(3,5-dimethylphenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19505520

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide (CID 19490981) is N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide is O=C(Nc1ncn(Cc2c(Cl)cccc2Cl)n1)c1cc(COc2ccccc2)cs1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide?
The InChIKey is BCFVHWLXECLKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2S/c22-17-7-4-8-18(23)16(17)10-27-13-24-21(26-27)25-20(28)19-9-14(12-30-19)11-29-15-5-2-1-3-6-15/h1-9,12-13H,10-11H2,(H,25,26,28).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide?
N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide has a molecular weight of 459.36 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(phenoxymethyl)thiophene-2-carboxamide is sourced from PubChem (CID 19490981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).