ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate

C15H18N4O4 — CID 155390176

IUPACethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate
SMILESCCOC(=O)C(Cc1ncn[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H18N4O4/c1-2-22-14(20)12(8-13-16-10-17-19-13)18-15(21)23-9-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,18,21)(H,16,17,19)
InChIKeySWERMZZSYZQJCU-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.21
Rot. Bonds7

About ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate

ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate (PubChem CID 155390176) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate
PubChem CID155390176
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Nameethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate
SMILESCCOC(=O)C(Cc1ncn[nH]1)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H18N4O4/c1-2-22-14(20)12(8-13-16-10-17-19-13)18-15(21)23-9-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,18,21)(H,16,17,19)
InChIKeySWERMZZSYZQJCU-UHFFFAOYSA-N
XLogP1.21
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate?
The IUPAC name of ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate (CID 155390176) is ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate.
What is the SMILES notation for ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate?
The canonical SMILES for ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate is CCOC(=O)C(Cc1ncn[nH]1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate?
The InChIKey is SWERMZZSYZQJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-2-22-14(20)12(8-13-16-10-17-19-13)18-15(21)23-9-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,18,21)(H,16,17,19).
What are the key properties of ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate?
ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate has a molecular weight of 318.33 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(phenylmethoxycarbonylamino)-3-(1H-1,2,4-triazol-5-yl)propanoate is sourced from PubChem (CID 155390176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).