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

C15H17F3N8O2S — CID 170213457

IUPAC2-aminopropan-2-yl N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]carbamate
SMILESCCSc1c(NC(=O)OC(C)(C)N)n[nH]c1-c1nc2cc(C(F)(F)F)ncn2n1
InChIInChI=1S/C15H17F3N8O2S/c1-4-29-10-9(23-24-12(10)22-13(27)28-14(2,3)19)11-21-8-5-7(15(16,17)18)20-6-26(8)25-11/h5-6H,4,19H2,1-3H3,(H2,22,23,24,27)
InChIKeyVPCGPUWITHGZKF-UHFFFAOYSA-N
MW430.42 g/mol
LogP2.89
Rot. Bonds5

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

2-aminopropan-2-yl N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]carbamate (PubChem CID 170213457) has the molecular formula C15H17F3N8O2S and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-aminopropan-2-yl N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]carbamate.

Molecular Properties

Compound Name2-aminopropan-2-yl N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]carbamate
PubChem CID170213457
Molecular FormulaC15H17F3N8O2S
Molecular Weight430.42 g/mol
Exact Mass430.11
IUPAC Name2-aminopropan-2-yl N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]carbamate
SMILESCCSc1c(NC(=O)OC(C)(C)N)n[nH]c1-c1nc2cc(C(F)(F)F)ncn2n1
InChIInChI=1S/C15H17F3N8O2S/c1-4-29-10-9(23-24-12(10)22-13(27)28-14(2,3)19)11-21-8-5-7(15(16,17)18)20-6-26(8)25-11/h5-6H,4,19H2,1-3H3,(H2,22,23,24,27)
InChIKeyVPCGPUWITHGZKF-UHFFFAOYSA-N
XLogP2.89
TPSA136.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminopropan-2-yl N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]carbamate?
The IUPAC name of 2-aminopropan-2-yl N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]carbamate (CID 170213457) is 2-aminopropan-2-yl N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]carbamate.
What is the SMILES notation for 2-aminopropan-2-yl N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]carbamate?
The canonical SMILES for 2-aminopropan-2-yl N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]carbamate is CCSc1c(NC(=O)OC(C)(C)N)n[nH]c1-c1nc2cc(C(F)(F)F)ncn2n1.
What is the InChIKey of 2-aminopropan-2-yl N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]carbamate?
The InChIKey is VPCGPUWITHGZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N8O2S/c1-4-29-10-9(23-24-12(10)22-13(27)28-14(2,3)19)11-21-8-5-7(15(16,17)18)20-6-26(8)25-11/h5-6H,4,19H2,1-3H3,(H2,22,23,24,27).
What are the key properties of 2-aminopropan-2-yl N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]carbamate?
2-aminopropan-2-yl N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]carbamate has a molecular weight of 430.42 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropan-2-yl N-[4-ethylsulfanyl-5-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]-1H-pyrazol-3-yl]carbamate is sourced from PubChem (CID 170213457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).