tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate

C16H23N5O2 — CID 103818434

IUPACtert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H23N5O2/c1-16(2,3)23-15(22)19-9-8-18-14-6-4-13(5-7-14)10-21-12-17-11-20-21/h4-7,11-12,18H,8-10H2,1-3H3,(H,19,22)
InChIKeyUQAHDDZWLCEZCT-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.26
Rot. Bonds6

About tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate

tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate (PubChem CID 103818434) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate
PubChem CID103818434
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Nametert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H23N5O2/c1-16(2,3)23-15(22)19-9-8-18-14-6-4-13(5-7-14)10-21-12-17-11-20-21/h4-7,11-12,18H,8-10H2,1-3H3,(H,19,22)
InChIKeyUQAHDDZWLCEZCT-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
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-[4-oxo-4-[4-(1,2,4-triazol-1-ylmethyl)anilino]butyl]carbamate
CID 78860163
tert-butyl N-[3-[3-(1,2,4-triazol-1-ylmethyl)anilino]propyl]carbamate
CID 113269167
tert-butyl N-[2-(1,2,4-triazol-1-yl)ethyl]carbamate
CID 130752729
3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 63679034
N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 143722818
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
2-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 62832697
tert-butyl N-[2-[3-(pyrazol-1-ylmethyl)anilino]ethyl]carbamate
CID 103817970
tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
CID 58664817
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate (CID 103818434) is tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc(Cn2cncn2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate?
The InChIKey is UQAHDDZWLCEZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-16(2,3)23-15(22)19-9-8-18-14-6-4-13(5-7-14)10-21-12-17-11-20-21/h4-7,11-12,18H,8-10H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate?
tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate has a molecular weight of 317.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]carbamate is sourced from PubChem (CID 103818434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).