methyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate

C14H17N5O3 — CID 119950194

IUPACmethyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(NC(=O)CC(N)c2ccccc2)n[nH]1
InChIInChI=1S/C14H17N5O3/c1-22-13(21)8-11-16-14(19-18-11)17-12(20)7-10(15)9-5-3-2-4-6-9/h2-6,10H,7-8,15H2,1H3,(H2,16,17,18,19,20)
InChIKeySMMAREIFDZNVJD-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.55
Rot. Bonds6

About methyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate

methyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 119950194) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate
PubChem CID119950194
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Namemethyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(NC(=O)CC(N)c2ccccc2)n[nH]1
InChIInChI=1S/C14H17N5O3/c1-22-13(21)8-11-16-14(19-18-11)17-12(20)7-10(15)9-5-3-2-4-6-9/h2-6,10H,7-8,15H2,1H3,(H2,16,17,18,19,20)
InChIKeySMMAREIFDZNVJD-UHFFFAOYSA-N
XLogP0.55
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate (CID 119950194) is methyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate is COC(=O)Cc1nc(NC(=O)CC(N)c2ccccc2)n[nH]1.
What is the InChIKey of methyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is SMMAREIFDZNVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-22-13(21)8-11-16-14(19-18-11)17-12(20)7-10(15)9-5-3-2-4-6-9/h2-6,10H,7-8,15H2,1H3,(H2,16,17,18,19,20).
What are the key properties of methyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate?
methyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 303.32 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3-amino-3-phenylpropanoyl)amino]-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 119950194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).