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

C13H18N6O2 — CID 155676497

IUPACtert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ncnn1-c1ncccn1
InChIInChI=1S/C13H18N6O2/c1-9(18-12(20)21-13(2,3)4)10-16-8-17-19(10)11-14-6-5-7-15-11/h5-9H,1-4H3,(H,18,20)/t9-/m0/s1
InChIKeyKVXMBJXYFQTZOL-VIFPVBQESA-N
MW290.33 g/mol
LogP1.64
Rot. Bonds3

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

tert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate (PubChem CID 155676497) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate
PubChem CID155676497
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Nametert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ncnn1-c1ncccn1
InChIInChI=1S/C13H18N6O2/c1-9(18-12(20)21-13(2,3)4)10-16-8-17-19(10)11-14-6-5-7-15-11/h5-9H,1-4H3,(H,18,20)/t9-/m0/s1
InChIKeyKVXMBJXYFQTZOL-VIFPVBQESA-N
XLogP1.64
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate (CID 155676497) is tert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ncnn1-c1ncccn1.
What is the InChIKey of tert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate?
The InChIKey is KVXMBJXYFQTZOL-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N6O2/c1-9(18-12(20)21-13(2,3)4)10-16-8-17-19(10)11-14-6-5-7-15-11/h5-9H,1-4H3,(H,18,20)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate has a molecular weight of 290.33 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamate is sourced from PubChem (CID 155676497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).