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

C19H22FN5OS — CID 55515617

IUPACN-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C19H22FN5OS/c1-3-24(4-2)11-10-21-19(26)17-22-18(16-9-6-12-27-16)25(23-17)15-8-5-7-14(20)13-15/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,21,26)
InChIKeyWMBPUIFQUIKVAB-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.21
Rot. Bonds8

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

N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 55515617) has the molecular formula C19H22FN5OS and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID55515617
Molecular FormulaC19H22FN5OS
Molecular Weight387.48 g/mol
Exact Mass387.15
IUPAC NameN-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C19H22FN5OS/c1-3-24(4-2)11-10-21-19(26)17-22-18(16-9-6-12-27-16)25(23-17)15-8-5-7-14(20)13-15/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,21,26)
InChIKeyWMBPUIFQUIKVAB-UHFFFAOYSA-N
XLogP3.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-fluorophenyl)-N-[3-oxo-3-(propan-2-ylamino)propyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55599770
N-[3-(butan-2-ylamino)-3-oxopropyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55948552
1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46545747
N-(2,5-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269014
N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269386
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46463318
N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18277182
1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
CID 78839548
1-(3-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119557320
1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 56569009
1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 55732375
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55950264

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 55515617) is N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CCN(CC)CCNC(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is WMBPUIFQUIKVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5OS/c1-3-24(4-2)11-10-21-19(26)17-22-18(16-9-6-12-27-16)25(23-17)15-8-5-7-14(20)13-15/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,21,26).
What are the key properties of N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55515617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).