tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate

C16H23N5O2 — CID 103821842

IUPACtert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(-n2nccn2)cc1
InChIInChI=1S/C16H23N5O2/c1-16(2,3)23-15(22)18-10-4-9-17-13-5-7-14(8-6-13)21-19-11-12-20-21/h5-8,11-12,17H,4,9-10H2,1-3H3,(H,18,22)
InChIKeyTZFHFRUUGDPTMV-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.59
Rot. Bonds6

About tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate

tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate (PubChem CID 103821842) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate
PubChem CID103821842
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Nametert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(-n2nccn2)cc1
InChIInChI=1S/C16H23N5O2/c1-16(2,3)23-15(22)18-10-4-9-17-13-5-7-14(8-6-13)21-19-11-12-20-21/h5-8,11-12,17H,4,9-10H2,1-3H3,(H,18,22)
InChIKeyTZFHFRUUGDPTMV-UHFFFAOYSA-N
XLogP2.59
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.59
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-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridine-2-carboxylic acid
CID 114518085
tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate
CID 103821711
tert-butyl N-[[5-(triazol-2-yl)-2-pyridinyl]methyl]carbamate
CID 166103677
tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
CID 103821818
tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate
CID 103821850
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[2-[4-(tetrazol-1-yl)anilino]ethyl]carbamate
CID 103818149
tert-butyl N-[3-(4-methyl-3-sulfamoylanilino)propyl]carbamate
CID 103821639
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate (CID 103821842) is tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ccc(-n2nccn2)cc1.
What is the InChIKey of tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate?
The InChIKey is TZFHFRUUGDPTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-16(2,3)23-15(22)18-10-4-9-17-13-5-7-14(8-6-13)21-19-11-12-20-21/h5-8,11-12,17H,4,9-10H2,1-3H3,(H,18,22).
What are the key properties of tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate?
tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate has a molecular weight of 317.39 g/mol, XLogP of 2.59, 6 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-(triazol-2-yl)anilino]propyl]carbamate is sourced from PubChem (CID 103821842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).