butyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate

C18H17ClN4O3 — CID 3746231

IUPACbutyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
SMILESCCCCOC(=O)c1cc(-c2ccc(C=Nn3cnnc3)o2)ccc1Cl
InChIInChI=1S/C18H17ClN4O3/c1-2-3-8-25-18(24)15-9-13(4-6-16(15)19)17-7-5-14(26-17)10-22-23-11-20-21-12-23/h4-7,9-12H,2-3,8H2,1H3
InChIKeyGIAVHQMVBSARBR-UHFFFAOYSA-N
MW372.81 g/mol
LogP4.03
Rot. Bonds7

About butyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate

butyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate (PubChem CID 3746231) has the molecular formula C18H17ClN4O3 and a molecular weight of 372.81 g/mol. Its IUPAC name is butyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
PubChem CID3746231
Molecular FormulaC18H17ClN4O3
Molecular Weight372.81 g/mol
Exact Mass372.10
IUPAC Namebutyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
SMILESCCCCOC(=O)c1cc(-c2ccc(C=Nn3cnnc3)o2)ccc1Cl
InChIInChI=1S/C18H17ClN4O3/c1-2-3-8-25-18(24)15-9-13(4-6-16(15)19)17-7-5-14(26-17)10-22-23-11-20-21-12-23/h4-7,9-12H,2-3,8H2,1H3
InChIKeyGIAVHQMVBSARBR-UHFFFAOYSA-N
XLogP4.03
TPSA82.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The IUPAC name of butyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate (CID 3746231) is butyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate.
What is the SMILES notation for butyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The canonical SMILES for butyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate is CCCCOC(=O)c1cc(-c2ccc(C=Nn3cnnc3)o2)ccc1Cl.
What is the InChIKey of butyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
The InChIKey is GIAVHQMVBSARBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3/c1-2-3-8-25-18(24)15-9-13(4-6-16(15)19)17-7-5-14(26-17)10-22-23-11-20-21-12-23/h4-7,9-12H,2-3,8H2,1H3.
What are the key properties of butyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate?
butyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate has a molecular weight of 372.81 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-chloro-5-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate is sourced from PubChem (CID 3746231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).