tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate

C14H18N4O2 — CID 166844908

IUPACtert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate
SMILESCn1ncc(-c2cccc(NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)20-13(19)16-11-7-5-6-10(8-11)12-9-15-18(4)17-12/h5-9H,1-4H3,(H,16,19)
InChIKeyBFLYZTXMDKPLIG-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.83
Rot. Bonds2

About tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate

tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate (PubChem CID 166844908) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate
PubChem CID166844908
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nametert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate
SMILESCn1ncc(-c2cccc(NC(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)20-13(19)16-11-7-5-6-10(8-11)12-9-15-18(4)17-12/h5-9H,1-4H3,(H,16,19)
InChIKeyBFLYZTXMDKPLIG-UHFFFAOYSA-N
XLogP2.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[3-(5-amino-1-methylpyrazol-4-yl)phenyl]carbamate
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tert-butyl N-[3-(2-methylpyrimidin-4-yl)phenyl]carbamate
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tert-butyl N-(3-thiophen-3-ylphenyl)carbamate
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tert-butyl N-[3-[4-(aminomethyl)phenyl]phenyl]carbamate
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2-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
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tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
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tert-butyl N-(3-sulfanylphenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate (CID 166844908) is tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate is Cn1ncc(-c2cccc(NC(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate?
The InChIKey is BFLYZTXMDKPLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2,3)20-13(19)16-11-7-5-6-10(8-11)12-9-15-18(4)17-12/h5-9H,1-4H3,(H,16,19).
What are the key properties of tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate?
tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate has a molecular weight of 274.32 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate is sourced from PubChem (CID 166844908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).