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

C12H23N5O2 — CID 106282437

IUPACtert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate
SMILESCC(NCCCNC(=O)OC(C)(C)C)c1ncn[nH]1
InChIInChI=1S/C12H23N5O2/c1-9(10-15-8-16-17-10)13-6-5-7-14-11(18)19-12(2,3)4/h8-9,13H,5-7H2,1-4H3,(H,14,18)(H,15,16,17)
InChIKeyPVGGBPYITGGIED-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.37
Rot. Bonds6

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

tert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate (PubChem CID 106282437) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate
PubChem CID106282437
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC Nametert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate
SMILESCC(NCCCNC(=O)OC(C)(C)C)c1ncn[nH]1
InChIInChI=1S/C12H23N5O2/c1-9(10-15-8-16-17-10)13-6-5-7-14-11(18)19-12(2,3)4/h8-9,13H,5-7H2,1-4H3,(H,14,18)(H,15,16,17)
InChIKeyPVGGBPYITGGIED-UHFFFAOYSA-N
XLogP1.37
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 103894808
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CID 103781090
tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate
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tert-butyl N-[3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propyl]carbamate
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tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
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tert-butyl N-[3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]propyl]carbamate
CID 81337805
tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate
CID 81344613
tert-butyl N-[3-(pentan-2-ylamino)propyl]carbamate
CID 81344324
2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283285
tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
CID 103781125
tert-butyl N-[3-[1-(2-methoxy-4-methylphenyl)ethylamino]propyl]carbamate
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tert-butyl N-[4-(1H-pyrazol-5-yloxy)butyl]carbamate
CID 164885813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate (CID 106282437) is tert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate is CC(NCCCNC(=O)OC(C)(C)C)c1ncn[nH]1.
What is the InChIKey of tert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate?
The InChIKey is PVGGBPYITGGIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-9(10-15-8-16-17-10)13-6-5-7-14-11(18)19-12(2,3)4/h8-9,13H,5-7H2,1-4H3,(H,14,18)(H,15,16,17).
What are the key properties of tert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate?
tert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate has a molecular weight of 269.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate is sourced from PubChem (CID 106282437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).