tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate

C12H22N4O3 — CID 107053943

IUPACtert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate
SMILESCn1cc(CC(CO)CNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C12H22N4O3/c1-12(2,3)19-11(18)13-6-9(8-17)5-10-7-16(4)15-14-10/h7,9,17H,5-6,8H2,1-4H3,(H,13,18)
InChIKeyMIRDKQOAEVKQSA-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.49
Rot. Bonds5

About tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate

tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate (PubChem CID 107053943) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate
PubChem CID107053943
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC Nametert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate
SMILESCn1cc(CC(CO)CNC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C12H22N4O3/c1-12(2,3)19-11(18)13-6-9(8-17)5-10-7-16(4)15-14-10/h7,9,17H,5-6,8H2,1-4H3,(H,13,18)
InChIKeyMIRDKQOAEVKQSA-UHFFFAOYSA-N
XLogP0.49
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

2-[(1-methyltriazol-4-yl)methyl]propane-1,3-diol
CID 107058357
tert-butyl N-[(2R)-2-(hydroxymethyl)-3-(2-methylpyrazol-3-yl)propyl]carbamate
CID 99801513
tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508886
tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate
CID 106508993
tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508926
tert-butyl N-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate
CID 106508989
tert-butyl N-[2-[(5-ethylthiophen-2-yl)methyl]-3-hydroxypropyl]carbamate
CID 106508909
tert-butyl N-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate
CID 106508898
tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate
CID 106508919
N-tert-butyl-2-[(1-methyltriazol-4-yl)methyl]butan-1-amine
CID 107052932
2-(tert-butylamino)-4,4-dimethyl-1-(1-methyltriazol-4-yl)pentan-3-one
CID 59533855
tert-butyl N-[2-amino-1-(1-methyltriazol-4-yl)ethyl]carbamate
CID 130598570

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate (CID 107053943) is tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate is Cn1cc(CC(CO)CNC(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate?
The InChIKey is MIRDKQOAEVKQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-12(2,3)19-11(18)13-6-9(8-17)5-10-7-16(4)15-14-10/h7,9,17H,5-6,8H2,1-4H3,(H,13,18).
What are the key properties of tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate?
tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate has a molecular weight of 270.33 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate is sourced from PubChem (CID 107053943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).