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

C13H25N5O2 — CID 107094646

IUPACtert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate
SMILESCCn1cnnc1CNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N5O2/c1-5-18-10-16-17-11(18)9-14-7-6-8-15-12(19)20-13(2,3)4/h10,14H,5-9H2,1-4H3,(H,15,19)
InChIKeyNYVOWLWACPSJDZ-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.30
Rot. Bonds7

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

tert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate (PubChem CID 107094646) has the molecular formula C13H25N5O2 and a molecular weight of 283.38 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate
PubChem CID107094646
Molecular FormulaC13H25N5O2
Molecular Weight283.38 g/mol
Exact Mass283.20
IUPAC Nametert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate
SMILESCCn1cnnc1CNCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N5O2/c1-5-18-10-16-17-11(18)9-14-7-6-8-15-12(19)20-13(2,3)4/h10,14H,5-9H2,1-4H3,(H,15,19)
InChIKeyNYVOWLWACPSJDZ-UHFFFAOYSA-N
XLogP1.30
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[[N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887301
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 106302869
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethylpropanamide
CID 103813792
N-carbamoyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]acetamide
CID 106302630
tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate
CID 115732318
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-2-amine
CID 79256368
tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate
CID 103801906
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
tert-butyl N-[5-methoxy-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pentyl]carbamate
CID 103389364
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]methyl]furan-2-carboxylic acid
CID 107241247

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate (CID 107094646) is tert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate is CCn1cnnc1CNCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate?
The InChIKey is NYVOWLWACPSJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O2/c1-5-18-10-16-17-11(18)9-14-7-6-8-15-12(19)20-13(2,3)4/h10,14H,5-9H2,1-4H3,(H,15,19).
What are the key properties of tert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate?
tert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate has a molecular weight of 283.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 107094646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).