propan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate

C18H19F3N6O2 — CID 58328615

IUPACpropan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate
SMILESCc1cc(CNc2nccn3c(NC(=O)OC(C)C)nnc23)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N6O2/c1-10(2)29-17(28)24-16-26-25-15-14(22-4-5-27(15)16)23-9-12-6-11(3)7-13(8-12)18(19,20)21/h4-8,10H,9H2,1-3H3,(H,22,23)(H,24,26,28)
InChIKeyJVHGEMQQLYGSCK-UHFFFAOYSA-N
MW408.38 g/mol
LogP4.02
Rot. Bonds5

About propan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate

propan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate (PubChem CID 58328615) has the molecular formula C18H19F3N6O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is propan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate
PubChem CID58328615
Molecular FormulaC18H19F3N6O2
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Namepropan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate
SMILESCc1cc(CNc2nccn3c(NC(=O)OC(C)C)nnc23)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N6O2/c1-10(2)29-17(28)24-16-26-25-15-14(22-4-5-27(15)16)23-9-12-6-11(3)7-13(8-12)18(19,20)21/h4-8,10H,9H2,1-3H3,(H,22,23)(H,24,26,28)
InChIKeyJVHGEMQQLYGSCK-UHFFFAOYSA-N
XLogP4.02
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate?
The IUPAC name of propan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate (CID 58328615) is propan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate?
The canonical SMILES for propan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate is Cc1cc(CNc2nccn3c(NC(=O)OC(C)C)nnc23)cc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate?
The InChIKey is JVHGEMQQLYGSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2/c1-10(2)29-17(28)24-16-26-25-15-14(22-4-5-27(15)16)23-9-12-6-11(3)7-13(8-12)18(19,20)21/h4-8,10H,9H2,1-3H3,(H,22,23)(H,24,26,28).
What are the key properties of propan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate?
propan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate has a molecular weight of 408.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[8-[[3-methyl-5-(trifluoromethyl)phenyl]methylamino]-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]carbamate is sourced from PubChem (CID 58328615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).