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

C22H16FN7OS — CID 55732375

IUPAC1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1ccc(-n2cncn2)cc1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C22H16FN7OS/c23-16-3-1-4-18(11-16)30-21(19-5-2-10-32-19)27-20(28-30)22(31)25-12-15-6-8-17(9-7-15)29-14-24-13-26-29/h1-11,13-14H,12H2,(H,25,31)
InChIKeyYBUUJCSBYNMBQA-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.65
Rot. Bonds6

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

1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 55732375) has the molecular formula C22H16FN7OS and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID55732375
Molecular FormulaC22H16FN7OS
Molecular Weight445.48 g/mol
Exact Mass445.11
IUPAC Name1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESO=C(NCc1ccc(-n2cncn2)cc1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C22H16FN7OS/c23-16-3-1-4-18(11-16)30-21(19-5-2-10-32-19)27-20(28-30)22(31)25-12-15-6-8-17(9-7-15)29-14-24-13-26-29/h1-11,13-14H,12H2,(H,25,31)
InChIKeyYBUUJCSBYNMBQA-UHFFFAOYSA-N
XLogP3.65
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 56684889
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46510714
1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
CID 55720490
N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55515617
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46463318
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
N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18277182
1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46545747
1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
CID 78839548
N-(2,5-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269014
1-(3-fluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 86917157

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 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) is 1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is O=C(NCc1ccc(-n2cncn2)cc1)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1.
What is the InChIKey of 1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is YBUUJCSBYNMBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7OS/c23-16-3-1-4-18(11-16)30-21(19-5-2-10-32-19)27-20(28-30)22(31)25-12-15-6-8-17(9-7-15)29-14-24-13-26-29/h1-11,13-14H,12H2,(H,25,31).
What are the key properties of 1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide?
1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55732375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).