tert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate

C16H19N5O2 — CID 145209201

IUPACtert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)nnn1Cc1ccc(C#N)cc1
InChIInChI=1S/C16H19N5O2/c1-11-14(18-15(22)23-16(2,3)4)19-20-21(11)10-13-7-5-12(9-17)6-8-13/h5-8H,10H2,1-4H3,(H,18,22)
InChIKeyMGLHKCUEMDVXFK-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate

tert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate (PubChem CID 145209201) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate
PubChem CID145209201
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Nametert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)nnn1Cc1ccc(C#N)cc1
InChIInChI=1S/C16H19N5O2/c1-11-14(18-15(22)23-16(2,3)4)19-20-21(11)10-13-7-5-12(9-17)6-8-13/h5-8H,10H2,1-4H3,(H,18,22)
InChIKeyMGLHKCUEMDVXFK-UHFFFAOYSA-N
XLogP2.85
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.85
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-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate (CID 145209201) is tert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate is Cc1c(NC(=O)OC(C)(C)C)nnn1Cc1ccc(C#N)cc1.
What is the InChIKey of tert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate?
The InChIKey is MGLHKCUEMDVXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-11-14(18-15(22)23-16(2,3)4)19-20-21(11)10-13-7-5-12(9-17)6-8-13/h5-8H,10H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate?
tert-butyl N-[1-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate has a molecular weight of 313.36 g/mol, XLogP of 2.85, 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-[(4-cyanophenyl)methyl]-5-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 145209201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).