N-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide

C13H13F3N8OS — CID 119067155

IUPACN-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)NC(C)c3nc(N)n[nH]3)cs2)n1
InChIInChI=1S/C13H13F3N8OS/c1-5-3-8(13(14,15)16)24(23-5)12-19-7(4-26-12)10(25)18-6(2)9-20-11(17)22-21-9/h3-4,6H,1-2H3,(H,18,25)(H3,17,20,21,22)
InChIKeyFTFLJXXSZVKIPM-UHFFFAOYSA-N
MW386.36 g/mol
LogP1.85
Rot. Bonds4

About N-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide

N-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 119067155) has the molecular formula C13H13F3N8OS and a molecular weight of 386.36 g/mol. Its IUPAC name is N-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID119067155
Molecular FormulaC13H13F3N8OS
Molecular Weight386.36 g/mol
Exact Mass386.09
IUPAC NameN-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)n(-c2nc(C(=O)NC(C)c3nc(N)n[nH]3)cs2)n1
InChIInChI=1S/C13H13F3N8OS/c1-5-3-8(13(14,15)16)24(23-5)12-19-7(4-26-12)10(25)18-6(2)9-20-11(17)22-21-9/h3-4,6H,1-2H3,(H,18,25)(H3,17,20,21,22)
InChIKeyFTFLJXXSZVKIPM-UHFFFAOYSA-N
XLogP1.85
TPSA127.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide (CID 119067155) is N-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide is Cc1cc(C(F)(F)F)n(-c2nc(C(=O)NC(C)c3nc(N)n[nH]3)cs2)n1.
What is the InChIKey of N-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is FTFLJXXSZVKIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N8OS/c1-5-3-8(13(14,15)16)24(23-5)12-19-7(4-26-12)10(25)18-6(2)9-20-11(17)22-21-9/h3-4,6H,1-2H3,(H,18,25)(H3,17,20,21,22).
What are the key properties of N-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?
N-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 386.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119067155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).