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

C14H26N4O3 — CID 106508993

IUPACtert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate
SMILESCC(C)n1ncnc1CC(CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N4O3/c1-10(2)18-12(16-9-17-18)6-11(8-19)7-15-13(20)21-14(3,4)5/h9-11,19H,6-8H2,1-5H3,(H,15,20)
InChIKeyBPJYQWOPNVYEPZ-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.53
Rot. Bonds6

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

tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate (PubChem CID 106508993) has the molecular formula C14H26N4O3 and a molecular weight of 298.39 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate
PubChem CID106508993
Molecular FormulaC14H26N4O3
Molecular Weight298.39 g/mol
Exact Mass298.20
IUPAC Nametert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate
SMILESCC(C)n1ncnc1CC(CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H26N4O3/c1-10(2)18-12(16-9-17-18)6-11(8-19)7-15-13(20)21-14(3,4)5/h9-11,19H,6-8H2,1-5H3,(H,15,20)
InChIKeyBPJYQWOPNVYEPZ-UHFFFAOYSA-N
XLogP1.53
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(1-methyltriazol-4-yl)propyl]carbamate
CID 107053943
tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate
CID 106508919
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
(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
CID 106702633
tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate
CID 106508903
tert-butyl N-[2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-hydroxypropyl]carbamate
CID 106508898
2,3-dimethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 83149402
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate (CID 106508993) is tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate is CC(C)n1ncnc1CC(CO)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate?
The InChIKey is BPJYQWOPNVYEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3/c1-10(2)18-12(16-9-17-18)6-11(8-19)7-15-13(20)21-14(3,4)5/h9-11,19H,6-8H2,1-5H3,(H,15,20).
What are the key properties of tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate?
tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate has a molecular weight of 298.39 g/mol, XLogP of 1.53, 6 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-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate is sourced from PubChem (CID 106508993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).