methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate

C8H12N4O4 — CID 81443796

IUPACmethyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate
SMILESCOC(=O)NC(=O)Cn1cc(C(C)O)nn1
InChIInChI=1S/C8H12N4O4/c1-5(13)6-3-12(11-10-6)4-7(14)9-8(15)16-2/h3,5,13H,4H2,1-2H3,(H,9,14,15)
InChIKeyNOIJEHBGQPRXDM-UHFFFAOYSA-N
MW228.21 g/mol
LogP-0.79
Rot. Bonds3

About methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate

methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate (PubChem CID 81443796) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate
PubChem CID81443796
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Namemethyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate
SMILESCOC(=O)NC(=O)Cn1cc(C(C)O)nn1
InChIInChI=1S/C8H12N4O4/c1-5(13)6-3-12(11-10-6)4-7(14)9-8(15)16-2/h3,5,13H,4H2,1-2H3,(H,9,14,15)
InChIKeyNOIJEHBGQPRXDM-UHFFFAOYSA-N
XLogP-0.79
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]acetate
CID 95721059
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 81444598
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 80742697
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 81444411
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(3-methylbutyl)acetamide
CID 80744115
N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]furan-2-carboxamide
CID 81444763
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 80735511
2-[4-(1-hydroxyethyl)triazol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 81445204
methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate
CID 106221194
N-(4-bromo-2-chlorophenyl)-2-[4-(1-hydroxyethyl)triazol-1-yl]acetamide
CID 81444684
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 80742702
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
CID 81436112

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate?
The IUPAC name of methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate (CID 81443796) is methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate.
What is the SMILES notation for methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate?
The canonical SMILES for methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate is COC(=O)NC(=O)Cn1cc(C(C)O)nn1.
What is the InChIKey of methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate?
The InChIKey is NOIJEHBGQPRXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-5(13)6-3-12(11-10-6)4-7(14)9-8(15)16-2/h3,5,13H,4H2,1-2H3,(H,9,14,15).
What are the key properties of methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate?
methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate has a molecular weight of 228.21 g/mol, XLogP of -0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate is sourced from PubChem (CID 81443796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).