benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate

C19H22N4O2 — CID 144870794

IUPACbenzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate
SMILESCN1C=C([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)NN1
InChIInChI=1S/C19H22N4O2/c1-23-13-18(21-22-23)17(12-15-8-4-2-5-9-15)20-19(24)25-14-16-10-6-3-7-11-16/h2-11,13,17,21-22H,12,14H2,1H3,(H,20,24)/t17-/m0/s1
InChIKeyLLLXNIUXYVXSFO-KRWDZBQOSA-N
MW338.41 g/mol
LogP2.32
Rot. Bonds6

About benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate

benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate (PubChem CID 144870794) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate
PubChem CID144870794
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Namebenzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate
SMILESCN1C=C([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)NN1
InChIInChI=1S/C19H22N4O2/c1-23-13-18(21-22-23)17(12-15-8-4-2-5-9-15)20-19(24)25-14-16-10-6-3-7-11-16/h2-11,13,17,21-22H,12,14H2,1H3,(H,20,24)/t17-/m0/s1
InChIKeyLLLXNIUXYVXSFO-KRWDZBQOSA-N
XLogP2.32
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
(2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid
CID 118184276
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(3R)-3-(3-methylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103696680
methyl 2-[5-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]tetrazol-1-yl]propanoate
CID 122439526
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
methyl 1-benzyl-5-methyl-2-[(1S)-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]imidazole-4-carboxylate
CID 91758252
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-(1-phenylbutyl)carbamate
CID 101400436
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate (CID 144870794) is benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate is CN1C=C([C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)NN1.
What is the InChIKey of benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate?
The InChIKey is LLLXNIUXYVXSFO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-23-13-18(21-22-23)17(12-15-8-4-2-5-9-15)20-19(24)25-14-16-10-6-3-7-11-16/h2-11,13,17,21-22H,12,14H2,1H3,(H,20,24)/t17-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate?
benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate has a molecular weight of 338.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate is sourced from PubChem (CID 144870794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).