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

C14H11FN4OS — CID 39891054

IUPACN-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1cccs1
InChIInChI=1S/C14H11FN4OS/c15-11-5-3-10(4-6-11)8-19-9-16-14(18-19)17-13(20)12-2-1-7-21-12/h1-7,9H,8H2,(H,17,18,20)
InChIKeyBFPTXMRKHGMRAY-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.78
Rot. Bonds4

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

N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide (PubChem CID 39891054) has the molecular formula C14H11FN4OS and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
PubChem CID39891054
Molecular FormulaC14H11FN4OS
Molecular Weight302.33 g/mol
Exact Mass302.06
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
SMILESO=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1cccs1
InChIInChI=1S/C14H11FN4OS/c15-11-5-3-10(4-6-11)8-19-9-16-14(18-19)17-13(20)12-2-1-7-21-12/h1-7,9H,8H2,(H,17,18,20)
InChIKeyBFPTXMRKHGMRAY-UHFFFAOYSA-N
XLogP2.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(allylthio)-N-4H-1,2,4-triazol-3-ylbenzamide
CID 16477392
N-(4-fluorobenzyl)-3-phenyl-1-(2-thienylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 2206587
[3,5-Bis[(phenylmethyl)amino]-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 2243417
N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide
CID 663398
N-(5-methyl-7-phenyl-1,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-thiophenecarboxamide
CID 665655
4-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3-thiophenecarboxamide
CID 1246094
N-{3-[(4-fluorobenzyl)sulfanyl]-1,2,4-thiadiazol-5-yl}thiophene-2-carboxamide
CID 1267745
5-Methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792774
N-{4-[(1H-1,2,4-Triazol-1-YL)methyl]phenyl}thiophene-2-carboxamide
CID 30873241
3-cyclopropyl-N-(4-ethyl-1,2,4-triazol-3-yl)thiophene-2-carboxamide
CID 132970589
N-[7-(4-Fluorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]thiophene-2-carboxamide
CID 135686031
N-[7-(4-Fluorophenyl)-5-(4-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]thiophene-2-carboxamide
CID 135970554

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide (CID 39891054) is N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide is O=C(Nc1ncn(Cc2ccc(F)cc2)n1)c1cccs1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
The InChIKey is BFPTXMRKHGMRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4OS/c15-11-5-3-10(4-6-11)8-19-9-16-14(18-19)17-13(20)12-2-1-7-21-12/h1-7,9H,8H2,(H,17,18,20).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide?
N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 39891054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).