N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide

C13H12F3N7OS — CID 170213470

IUPACN-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide
SMILESCCSc1c(NC(C)=O)n[nH]c1-c1nc2cc(C(F)(F)F)ncn2n1
InChIInChI=1S/C13H12F3N7OS/c1-3-25-10-9(20-21-12(10)18-6(2)24)11-19-8-4-7(13(14,15)16)17-5-23(8)22-11/h4-5H,3H2,1-2H3,(H2,18,20,21,24)
InChIKeyKFBSUNYTCQTHIB-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.60
Rot. Bonds4

About N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide

N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide (PubChem CID 170213470) has the molecular formula C13H12F3N7OS and a molecular weight of 371.35 g/mol. Its IUPAC name is N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide
PubChem CID170213470
Molecular FormulaC13H12F3N7OS
Molecular Weight371.35 g/mol
Exact Mass371.08
IUPAC NameN-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide
SMILESCCSc1c(NC(C)=O)n[nH]c1-c1nc2cc(C(F)(F)F)ncn2n1
InChIInChI=1S/C13H12F3N7OS/c1-3-25-10-9(20-21-12(10)18-6(2)24)11-19-8-4-7(13(14,15)16)17-5-23(8)22-11/h4-5H,3H2,1-2H3,(H2,18,20,21,24)
InChIKeyKFBSUNYTCQTHIB-UHFFFAOYSA-N
XLogP2.60
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide?
The IUPAC name of N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide (CID 170213470) is N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide?
The canonical SMILES for N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide is CCSc1c(NC(C)=O)n[nH]c1-c1nc2cc(C(F)(F)F)ncn2n1.
What is the InChIKey of N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide?
The InChIKey is KFBSUNYTCQTHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N7OS/c1-3-25-10-9(20-21-12(10)18-6(2)24)11-19-8-4-7(13(14,15)16)17-5-23(8)22-11/h4-5H,3H2,1-2H3,(H2,18,20,21,24).
What are the key properties of N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide?
N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide has a molecular weight of 371.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]acetamide is sourced from PubChem (CID 170213470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).