1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C23H21FN4O3S — CID 55897083

IUPAC1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCOc1ccccc1OCCN(C)C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H21FN4O3S/c1-27(13-14-31-19-7-4-3-6-18(19)30-2)23(29)21-25-22(20-8-5-15-32-20)28(26-21)17-11-9-16(24)10-12-17/h3-12,15H,13-14H2,1-2H3
InChIKeyOGCBYVQITLWBAS-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.29
Rot. Bonds8

About 1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 55897083) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID55897083
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCOc1ccccc1OCCN(C)C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H21FN4O3S/c1-27(13-14-31-19-7-4-3-6-18(19)30-2)23(29)21-25-22(20-8-5-15-32-20)28(26-21)17-11-9-16(24)10-12-17/h3-12,15H,13-14H2,1-2H3
InChIKeyOGCBYVQITLWBAS-UHFFFAOYSA-N
XLogP4.29
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18289313
N-[(1-benzylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42122986
1-(4-fluorophenyl)-N-methyl-N-(1-pyridin-4-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 60571326
N-ethyl-1-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30949855
1-(4-fluorophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42122122
N-methoxy-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46577778
methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate
CID 60610067
N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269386
N-cyclopentyl-N-cyclopropyl-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 166198046
N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 22830523
N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55727870
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 55897083) is 1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is COc1ccccc1OCCN(C)C(=O)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is OGCBYVQITLWBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-27(13-14-31-19-7-4-3-6-18(19)30-2)23(29)21-25-22(20-8-5-15-32-20)28(26-21)17-11-9-16(24)10-12-17/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[2-(2-methoxyphenoxy)ethyl]-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55897083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).