acetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine

C14H13ClN4O3 — CID 171322455

IUPACacetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine
SMILESCC(=O)O.Nc1n[nH]c(-c2ccc(-c3ccccc3Cl)o2)n1
InChIInChI=1S/C12H9ClN4O.C2H4O2/c13-8-4-2-1-3-7(8)9-5-6-10(18-9)11-15-12(14)17-16-11;1-2(3)4/h1-6H,(H3,14,15,16,17);1H3,(H,3,4)
InChIKeyZBBMYICXHRDKGO-UHFFFAOYSA-N
MW320.74 g/mol
LogP3.06
Rot. Bonds2

About acetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine

acetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 171322455) has the molecular formula C14H13ClN4O3 and a molecular weight of 320.74 g/mol. Its IUPAC name is acetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Nameacetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine
PubChem CID171322455
Molecular FormulaC14H13ClN4O3
Molecular Weight320.74 g/mol
Exact Mass320.07
IUPAC Nameacetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine
SMILESCC(=O)O.Nc1n[nH]c(-c2ccc(-c3ccccc3Cl)o2)n1
InChIInChI=1S/C12H9ClN4O.C2H4O2/c13-8-4-2-1-3-7(8)9-5-6-10(18-9)11-15-12(14)17-16-11;1-2(3)4/h1-6H,(H3,14,15,16,17);1H3,(H,3,4)
InChIKeyZBBMYICXHRDKGO-UHFFFAOYSA-N
XLogP3.06
TPSA118.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of acetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine (CID 171322455) is acetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for acetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for acetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine is CC(=O)O.Nc1n[nH]c(-c2ccc(-c3ccccc3Cl)o2)n1.
What is the InChIKey of acetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is ZBBMYICXHRDKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O.C2H4O2/c13-8-4-2-1-3-7(8)9-5-6-10(18-9)11-15-12(14)17-16-11;1-2(3)4/h1-6H,(H3,14,15,16,17);1H3,(H,3,4).
What are the key properties of acetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine?
acetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 320.74 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-[5-(2-chlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 171322455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).