N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide

C16H13F3N4OS — CID 156574697

IUPACN-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCc1nc(-c2cccs2)n[nH]1)c1ccccc1CC(F)(F)F
InChIInChI=1S/C16H13F3N4OS/c17-16(18,19)8-10-4-1-2-5-11(10)15(24)20-9-13-21-14(23-22-13)12-6-3-7-25-12/h1-7H,8-9H2,(H,20,24)(H,21,22,23)
InChIKeyUZJYYKVLMIMSKS-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.57
Rot. Bonds5

About N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide

N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide (PubChem CID 156574697) has the molecular formula C16H13F3N4OS and a molecular weight of 366.37 g/mol. Its IUPAC name is N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound NameN-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide
PubChem CID156574697
Molecular FormulaC16H13F3N4OS
Molecular Weight366.37 g/mol
Exact Mass366.08
IUPAC NameN-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCc1nc(-c2cccs2)n[nH]1)c1ccccc1CC(F)(F)F
InChIInChI=1S/C16H13F3N4OS/c17-16(18,19)8-10-4-1-2-5-11(10)15(24)20-9-13-21-14(23-22-13)12-6-3-7-25-12/h1-7H,8-9H2,(H,20,24)(H,21,22,23)
InChIKeyUZJYYKVLMIMSKS-UHFFFAOYSA-N
XLogP3.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide (CID 156574697) is N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide is O=C(NCc1nc(-c2cccs2)n[nH]1)c1ccccc1CC(F)(F)F.
What is the InChIKey of N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is UZJYYKVLMIMSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4OS/c17-16(18,19)8-10-4-1-2-5-11(10)15(24)20-9-13-21-14(23-22-13)12-6-3-7-25-12/h1-7H,8-9H2,(H,20,24)(H,21,22,23).
What are the key properties of N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide?
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 366.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 156574697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).