4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid

C14H9ClN4O3 — CID 6859406

IUPAC4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(/C=N/n3cnnc3)o2)c1
InChIInChI=1S/C14H9ClN4O3/c15-12-3-1-9(14(20)21)5-11(12)13-4-2-10(22-13)6-18-19-7-16-17-8-19/h1-8H,(H,20,21)/b18-6+
InChIKeyNDKXYEWYHPKRNR-NGYBGAFCSA-N
MW316.70 g/mol
LogP2.77
Rot. Bonds4

About 4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid

4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid (PubChem CID 6859406) has the molecular formula C14H9ClN4O3 and a molecular weight of 316.70 g/mol. Its IUPAC name is 4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
PubChem CID6859406
Molecular FormulaC14H9ClN4O3
Molecular Weight316.70 g/mol
Exact Mass316.04
IUPAC Name4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(-c2ccc(/C=N/n3cnnc3)o2)c1
InChIInChI=1S/C14H9ClN4O3/c15-12-3-1-9(14(20)21)5-11(12)13-4-2-10(22-13)6-18-19-7-16-17-8-19/h1-8H,(H,20,21)/b18-6+
InChIKeyNDKXYEWYHPKRNR-NGYBGAFCSA-N
XLogP2.77
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.70
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid
CID 5339251
(Z)-1-[5-(3,4-dichlorophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6113221
4-chloro-3-[5-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid
CID 3523901
4-chloro-3-[5-[[(4-methylbenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 996559
4-chloro-3-[5-[[(3-chlorobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 71834892
methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
CID 3784898
3-[5-[[(3-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]-4-chlorobenzoic acid
CID 4078122
4-chloro-3-[5-[[(3,5-dimethoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3487088
4-chloro-3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 176602237
3-[5-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]-4-chlorobenzoic acid
CID 5092404
4-chloro-3-[5-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1333758
4-chloro-3-[5-[(E)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 2177699

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid (CID 6859406) is 4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(Cl)c(-c2ccc(/C=N/n3cnnc3)o2)c1.
What is the InChIKey of 4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid?
The InChIKey is NDKXYEWYHPKRNR-NGYBGAFCSA-N. The full InChI is InChI=1S/C14H9ClN4O3/c15-12-3-1-9(14(20)21)5-11(12)13-4-2-10(22-13)6-18-19-7-16-17-8-19/h1-8H,(H,20,21)/b18-6+.
What are the key properties of 4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid?
4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid has a molecular weight of 316.70 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-[(E)-1,2,4-triazol-4-yliminomethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6859406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).