tert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate

C17H23N7O3 — CID 171571971

IUPACtert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc(C2CC2)nn1-c1cnc(C(N)=O)cn1
InChIInChI=1S/C17H23N7O3/c1-9(21-16(26)27-17(2,3)4)15-22-14(10-5-6-10)23-24(15)12-8-19-11(7-20-12)13(18)25/h7-10H,5-6H2,1-4H3,(H2,18,25)(H,21,26)/t9-/m0/s1
InChIKeyPWCHFFUEOSTMHC-VIFPVBQESA-N
MW373.42 g/mol
LogP1.62
Rot. Bonds5

About tert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate (PubChem CID 171571971) has the molecular formula C17H23N7O3 and a molecular weight of 373.42 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate
PubChem CID171571971
Molecular FormulaC17H23N7O3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Nametert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1nc(C2CC2)nn1-c1cnc(C(N)=O)cn1
InChIInChI=1S/C17H23N7O3/c1-9(21-16(26)27-17(2,3)4)15-22-14(10-5-6-10)23-24(15)12-8-19-11(7-20-12)13(18)25/h7-10H,5-6H2,1-4H3,(H2,18,25)(H,21,26)/t9-/m0/s1
InChIKeyPWCHFFUEOSTMHC-VIFPVBQESA-N
XLogP1.62
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate (CID 171571971) is tert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1nc(C2CC2)nn1-c1cnc(C(N)=O)cn1.
What is the InChIKey of tert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate?
The InChIKey is PWCHFFUEOSTMHC-VIFPVBQESA-N. The full InChI is InChI=1S/C17H23N7O3/c1-9(21-16(26)27-17(2,3)4)15-22-14(10-5-6-10)23-24(15)12-8-19-11(7-20-12)13(18)25/h7-10H,5-6H2,1-4H3,(H2,18,25)(H,21,26)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate has a molecular weight of 373.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[2-(5-carbamoylpyrazin-2-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]ethyl]carbamate is sourced from PubChem (CID 171571971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).