tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate

C12H21N5O3 — CID 171066572

IUPACtert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCn1cc(C(N)=O)nn1
InChIInChI=1S/C12H21N5O3/c1-12(2,3)20-11(19)14-6-4-5-7-17-8-9(10(13)18)15-16-17/h8H,4-7H2,1-3H3,(H2,13,18)(H,14,19)
InChIKeyULSMUZMOPFXOKC-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.68
Rot. Bonds6

About tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate

tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate (PubChem CID 171066572) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
PubChem CID171066572
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Nametert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCn1cc(C(N)=O)nn1
InChIInChI=1S/C12H21N5O3/c1-12(2,3)20-11(19)14-6-4-5-7-17-8-9(10(13)18)15-16-17/h8H,4-7H2,1-3H3,(H2,13,18)(H,14,19)
InChIKeyULSMUZMOPFXOKC-UHFFFAOYSA-N
XLogP0.68
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.68
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-[2-(4-carbamoyltriazol-1-yl)ethyl]carbamate
CID 126422556
tert-butyl N-(2-bromoethyl)carbamate;methyl 1-(2-aminoethyl)triazole-4-carboxylate;hydrochloride
CID 159208170
CID 154687839
CID 154687839
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
4-(3,4-difluorophenyl)-2-[[1-[8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl]triazole-4-carbonyl]amino]butanoic acid
CID 175454702
tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate
CID 54407634
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
tert-butyl N-[2-[4-(3-hydroxyphenyl)triazol-1-yl]ethyl]carbamate
CID 170636799
tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate
CID 114517811
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[6-[4-(2-methylsulfanylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]hexanoic acid
CID 171408187
tert-butyl N-[3-[4-[3-(5-ethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)propyl]triazol-1-yl]propyl]carbamate
CID 121231514
tert-butyl N-[1-hydroxy-2-(hydroxymethyl)-3-(1-tridecyltriazol-4-yl)propan-2-yl]carbamate
CID 140807003

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate (CID 171066572) is tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCCCn1cc(C(N)=O)nn1.
What is the InChIKey of tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate?
The InChIKey is ULSMUZMOPFXOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-12(2,3)20-11(19)14-6-4-5-7-17-8-9(10(13)18)15-16-17/h8H,4-7H2,1-3H3,(H2,13,18)(H,14,19).
What are the key properties of tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate?
tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate has a molecular weight of 283.33 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate is sourced from PubChem (CID 171066572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).