2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide

C13H9F2N5OS — CID 100680522

IUPAC2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ncn[nH]1)c1cnc(-c2ccc(F)c(F)c2)s1
InChIInChI=1S/C13H9F2N5OS/c14-8-2-1-7(3-9(8)15)13-17-4-10(22-13)12(21)16-5-11-18-6-19-20-11/h1-4,6H,5H2,(H,16,21)(H,18,19,20)
InChIKeyLZIXNRZZVMWRCP-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.14
Rot. Bonds4

About 2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide

2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 100680522) has the molecular formula C13H9F2N5OS and a molecular weight of 321.31 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID100680522
Molecular FormulaC13H9F2N5OS
Molecular Weight321.31 g/mol
Exact Mass321.05
IUPAC Name2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ncn[nH]1)c1cnc(-c2ccc(F)c(F)c2)s1
InChIInChI=1S/C13H9F2N5OS/c14-8-2-1-7(3-9(8)15)13-17-4-10(22-13)12(21)16-5-11-18-6-19-20-11/h1-4,6H,5H2,(H,16,21)(H,18,19,20)
InChIKeyLZIXNRZZVMWRCP-UHFFFAOYSA-N
XLogP2.14
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide (CID 100680522) is 2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide is O=C(NCc1ncn[nH]1)c1cnc(-c2ccc(F)c(F)c2)s1.
What is the InChIKey of 2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is LZIXNRZZVMWRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N5OS/c14-8-2-1-7(3-9(8)15)13-17-4-10(22-13)12(21)16-5-11-18-6-19-20-11/h1-4,6H,5H2,(H,16,21)(H,18,19,20).
What are the key properties of 2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide?
2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 321.31 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 100680522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).