methyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate

C8H8ClN7O4 — CID 1221664

IUPACmethyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate
SMILESCOC(=O)CCn1nc([N+](=O)[O-])nc1-n1cnc(Cl)n1
InChIInChI=1S/C8H8ClN7O4/c1-20-5(17)2-3-14-8(11-7(13-14)16(18)19)15-4-10-6(9)12-15/h4H,2-3H2,1H3
InChIKeyHHWWVPWIWSLLGO-UHFFFAOYSA-N
MW301.65 g/mol
LogP-0.02
Rot. Bonds5

About methyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate

methyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate (PubChem CID 1221664) has the molecular formula C8H8ClN7O4 and a molecular weight of 301.65 g/mol. Its IUPAC name is methyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate
PubChem CID1221664
Molecular FormulaC8H8ClN7O4
Molecular Weight301.65 g/mol
Exact Mass301.03
IUPAC Namemethyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate
SMILESCOC(=O)CCn1nc([N+](=O)[O-])nc1-n1cnc(Cl)n1
InChIInChI=1S/C8H8ClN7O4/c1-20-5(17)2-3-14-8(11-7(13-14)16(18)19)15-4-10-6(9)12-15/h4H,2-3H2,1H3
InChIKeyHHWWVPWIWSLLGO-UHFFFAOYSA-N
XLogP-0.02
TPSA130.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.65
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate?
The IUPAC name of methyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate (CID 1221664) is methyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate is COC(=O)CCn1nc([N+](=O)[O-])nc1-n1cnc(Cl)n1.
What is the InChIKey of methyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate?
The InChIKey is HHWWVPWIWSLLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN7O4/c1-20-5(17)2-3-14-8(11-7(13-14)16(18)19)15-4-10-6(9)12-15/h4H,2-3H2,1H3.
What are the key properties of methyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate?
methyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate has a molecular weight of 301.65 g/mol, XLogP of -0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(3-chloro-1,2,4-triazol-1-yl)-3-nitro-1,2,4-triazol-1-yl]propanoate is sourced from PubChem (CID 1221664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).