methyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate

C20H21N5O3 — CID 44511233

IUPACmethyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C[C@H](Cc2ccccc2)NC(=O)Nc2ccccc2)nn1
InChIInChI=1S/C20H21N5O3/c1-28-19(26)18-14-25(24-23-18)13-17(12-15-8-4-2-5-9-15)22-20(27)21-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H2,21,22,27)/t17-/m0/s1
InChIKeyDBLMFGOWTBVKOD-KRWDZBQOSA-N
MW379.42 g/mol
LogP2.50
Rot. Bonds7

About methyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate

methyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate (PubChem CID 44511233) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate
PubChem CID44511233
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Namemethyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C[C@H](Cc2ccccc2)NC(=O)Nc2ccccc2)nn1
InChIInChI=1S/C20H21N5O3/c1-28-19(26)18-14-25(24-23-18)13-17(12-15-8-4-2-5-9-15)22-20(27)21-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H2,21,22,27)/t17-/m0/s1
InChIKeyDBLMFGOWTBVKOD-KRWDZBQOSA-N
XLogP2.50
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate
CID 12651401
ethyl 1-{[(4-ethylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxylate
CID 3237719
(1-benzyltriazol-4-yl)methyl N-cyclohexylcarbamate
CID 117823299
Ethyl 1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylate
CID 3238495
ethyl 1-{2-[(4-methylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate
CID 3245114
Ethyl 1-[1-[(2,4-difluorophenyl)carbamoyl]azetidin-3-yl]triazole-4-carboxylate
CID 87052269
Benzyl 1-[2-(benzylamino)-2-oxoethyl]triazole-4-carboxylate
CID 122193647
ethyl 1-[2-oxo-2-(phenylamino)ethyl]-1H-1,2,3-triazole-4-carboxylate
CID 6622175
Ethyl 3-[3-(1-benzyltriazol-4-yl)propyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 49859351
ethyl 1-{2-[(2-ethylphenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4-carboxylate
CID 20858438
methyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate
CID 125131100
ethyl 1-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)-1H-1,2,3-triazole-4-carboxylate
CID 20858440

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate (CID 44511233) is methyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate is COC(=O)c1cn(C[C@H](Cc2ccccc2)NC(=O)Nc2ccccc2)nn1.
What is the InChIKey of methyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate?
The InChIKey is DBLMFGOWTBVKOD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-28-19(26)18-14-25(24-23-18)13-17(12-15-8-4-2-5-9-15)22-20(27)21-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H2,21,22,27)/t17-/m0/s1.
What are the key properties of methyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate?
methyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-3-phenyl-2-(phenylcarbamoylamino)propyl]triazole-4-carboxylate is sourced from PubChem (CID 44511233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).