propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate

C9H16N4O2 — CID 64530259

IUPACpropan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
SMILESCC(C)OC(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C9H16N4O2/c1-7(2)15-9(14)10-5-3-4-8-11-6-12-13-8/h6-7H,3-5H2,1-2H3,(H,10,14)(H,11,12,13)
InChIKeyLIYSEPQOCCMBFP-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.87
Rot. Bonds5

About propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate

propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate (PubChem CID 64530259) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
PubChem CID64530259
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Namepropan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
SMILESCC(C)OC(=O)NCCCc1ncn[nH]1
InChIInChI=1S/C9H16N4O2/c1-7(2)15-9(14)10-5-3-4-8-11-6-12-13-8/h6-7H,3-5H2,1-2H3,(H,10,14)(H,11,12,13)
InChIKeyLIYSEPQOCCMBFP-UHFFFAOYSA-N
XLogP0.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 64547511
(2S,3S)-2-amino-3-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64532327
4-hydroxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 79192690
(2S)-2-amino-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64531146
(2S)-3-methyl-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]pentanoic acid
CID 64530796
2,2-dimethyl-N-[1-oxo-1-[3-(1H-1,2,4-triazol-5-yl)propylamino]propan-2-yl]propanamide
CID 64547456
2-(4-fluorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64548620
4-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]butanamide
CID 79001382
3-hydroxy-2-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]butanoic acid
CID 64529603
3-chloro-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64530629
methyl 2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetate
CID 112617333
4-oxo-4-[3-(1H-1,2,4-triazol-5-yl)propylamino]but-2-enoic acid
CID 77044355

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate?
The IUPAC name of propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate (CID 64530259) is propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate is CC(C)OC(=O)NCCCc1ncn[nH]1.
What is the InChIKey of propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate?
The InChIKey is LIYSEPQOCCMBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-7(2)15-9(14)10-5-3-4-8-11-6-12-13-8/h6-7H,3-5H2,1-2H3,(H,10,14)(H,11,12,13).
What are the key properties of propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate?
propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate has a molecular weight of 212.25 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamate is sourced from PubChem (CID 64530259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).