tert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate

C16H23ClN4O2 — CID 163456228

IUPACtert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C1=CN(c2ccc(Cl)cc2)NN1C
InChIInChI=1S/C16H23ClN4O2/c1-11(18-15(22)23-16(2,3)4)14-10-21(19-20(14)5)13-8-6-12(17)7-9-13/h6-11,19H,1-5H3,(H,18,22)/t11-/m0/s1
InChIKeyBKSRAZKPJAGDSK-NSHDSACASA-N
MW338.84 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate (PubChem CID 163456228) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate
PubChem CID163456228
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC Nametert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C1=CN(c2ccc(Cl)cc2)NN1C
InChIInChI=1S/C16H23ClN4O2/c1-11(18-15(22)23-16(2,3)4)14-10-21(19-20(14)5)13-8-6-12(17)7-9-13/h6-11,19H,1-5H3,(H,18,22)/t11-/m0/s1
InChIKeyBKSRAZKPJAGDSK-NSHDSACASA-N
XLogP3.27
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
(2S)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;(2R)-2-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 159251854
tert-butyl N-[(1R)-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]carbamate
CID 134470223
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 90414461
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
tert-butyl N-[1-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 130470626
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-methyl-3-oxopropyl]carbamate
CID 102169131
tert-butyl N-[(2S)-1-[(3R)-4-(4-chlorophenyl)-3-propan-2-ylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59665875
tert-butyl N-[1-[1-(4-chlorophenyl)pyrrolidin-3-yl]propan-2-yl]carbamate
CID 83981438
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate
CID 11242589

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate (CID 163456228) is tert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C1=CN(c2ccc(Cl)cc2)NN1C.
What is the InChIKey of tert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate?
The InChIKey is BKSRAZKPJAGDSK-NSHDSACASA-N. The full InChI is InChI=1S/C16H23ClN4O2/c1-11(18-15(22)23-16(2,3)4)14-10-21(19-20(14)5)13-8-6-12(17)7-9-13/h6-11,19H,1-5H3,(H,18,22)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate has a molecular weight of 338.84 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[1-(4-chlorophenyl)-3-methyl-2H-triazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 163456228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).