methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate

C20H20N4O3 — CID 9471114

IUPACmethyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C20H20N4O3/c1-14(15-8-10-18(11-9-15)24-13-21-12-22-24)23(2)19(25)16-4-6-17(7-5-16)20(26)27-3/h4-14H,1-3H3/t14-/m1/s1
InChIKeyNHWYXLOEPDGLPI-CQSZACIVSA-N
MW364.41 g/mol
LogP2.89
Rot. Bonds5

About methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate

methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate (PubChem CID 9471114) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
PubChem CID9471114
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C20H20N4O3/c1-14(15-8-10-18(11-9-15)24-13-21-12-22-24)23(2)19(25)16-4-6-17(7-5-16)20(26)27-3/h4-14H,1-3H3/t14-/m1/s1
InChIKeyNHWYXLOEPDGLPI-CQSZACIVSA-N
XLogP2.89
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate with MolForge

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Related Compounds

N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 9471169
N-methyl-4-phenoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55383558
4-cyano-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17419687
4-[(carbamoylamino)methyl]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 31744960
3-methoxy-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17461750
N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471187
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
N-methyl-4-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471079
N-methyl-3,4-dipropoxy-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471218
N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 86916477

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate (CID 9471114) is methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc1.
What is the InChIKey of methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate?
The InChIKey is NHWYXLOEPDGLPI-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14(15-8-10-18(11-9-15)24-13-21-12-22-24)23(2)19(25)16-4-6-17(7-5-16)20(26)27-3/h4-14H,1-3H3/t14-/m1/s1.
What are the key properties of methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate?
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate has a molecular weight of 364.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate is sourced from PubChem (CID 9471114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).