methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate

C9H15N5O3 — CID 106221194

IUPACmethyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate
SMILESCOC(=O)NC(=O)Cn1cc(CCCN)nn1
InChIInChI=1S/C9H15N5O3/c1-17-9(16)11-8(15)6-14-5-7(12-13-14)3-2-4-10/h5H,2-4,6,10H2,1H3,(H,11,15,16)
InChIKeyGORSKBKTLCHPOH-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.95
Rot. Bonds5

About methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate

methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate (PubChem CID 106221194) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate
PubChem CID106221194
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Namemethyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate
SMILESCOC(=O)NC(=O)Cn1cc(CCCN)nn1
InChIInChI=1S/C9H15N5O3/c1-17-9(16)11-8(15)6-14-5-7(12-13-14)3-2-4-10/h5H,2-4,6,10H2,1H3,(H,11,15,16)
InChIKeyGORSKBKTLCHPOH-UHFFFAOYSA-N
XLogP-0.95
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate
CID 106209418
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 106220901
2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide
CID 106209353
N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]benzamide
CID 106221027
2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 106209416
2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide
CID 106209238
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 106220994
2-[4-(4-aminobutyl)triazol-1-yl]-N-(5-methylhexan-2-yl)acetamide
CID 106209480
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-fluorophenyl)acetamide
CID 106221500
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 106220964
1-(4-acetylpiperazin-1-yl)-2-[4-(3-aminopropyl)triazol-1-yl]ethanone
CID 106221205
2-[4-(3-aminopropyl)triazol-1-yl]-N-ethyl-N-methylacetamide
CID 106221459

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate?
The IUPAC name of methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate (CID 106221194) is methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate.
What is the SMILES notation for methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate?
The canonical SMILES for methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate is COC(=O)NC(=O)Cn1cc(CCCN)nn1.
What is the InChIKey of methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate?
The InChIKey is GORSKBKTLCHPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-17-9(16)11-8(15)6-14-5-7(12-13-14)3-2-4-10/h5H,2-4,6,10H2,1H3,(H,11,15,16).
What are the key properties of methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate?
methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate has a molecular weight of 241.25 g/mol, XLogP of -0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate is sourced from PubChem (CID 106221194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).