tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate

C14H18N4O3 — CID 139599995

IUPACtert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate
SMILESCOc1ccccc1-n1cc(NC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C14H18N4O3/c1-14(2,3)21-13(19)15-12-9-18(17-16-12)10-7-5-6-8-11(10)20-4/h5-9H,1-4H3,(H,15,19)
InChIKeyHTQHQYWASBOPPN-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate

tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate (PubChem CID 139599995) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate
PubChem CID139599995
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Nametert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate
SMILESCOc1ccccc1-n1cc(NC(=O)OC(C)(C)C)nn1
InChIInChI=1S/C14H18N4O3/c1-14(2,3)21-13(19)15-12-9-18(17-16-12)10-7-5-6-8-11(10)20-4/h5-9H,1-4H3,(H,15,19)
InChIKeyHTQHQYWASBOPPN-UHFFFAOYSA-N
XLogP2.62
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate (CID 139599995) is tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate is COc1ccccc1-n1cc(NC(=O)OC(C)(C)C)nn1.
What is the InChIKey of tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate?
The InChIKey is HTQHQYWASBOPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-14(2,3)21-13(19)15-12-9-18(17-16-12)10-7-5-6-8-11(10)20-4/h5-9H,1-4H3,(H,15,19).
What are the key properties of tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate?
tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate has a molecular weight of 290.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-methoxyphenyl)triazol-4-yl]carbamate is sourced from PubChem (CID 139599995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).