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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-2-(4-cyanophenyl)-1-[2-(2-hydroxyethyl)tetrazol-5-yl]ethyl]carbamate
CID 135255289
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[4-[[4-(2-hydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamate
CID 123769874
dimethyl 1-[(4-cyanophenyl)methyl]pyrazole-3,5-dicarboxylate
CID 91103764
3-[4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-propylsulfanylbenzotriazol-1-yl]methyl]phenyl]prop-2-ynoic acid
CID 177260582
tert-butyl N-[4-[(6-cyanonaphthalen-2-yl)methoxy]phenyl]carbamate
CID 139833156
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate
CID 161149960
tert-butyl 5-methyl-1-(pyridin-3-ylmethyl)triazole-4-carboxylate
CID 103112569
4-[[4-(2-hydroxyacetyl)-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzonitrile
CID 162597912
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304

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).