(Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid

C13H12ClN3O2 — CID 174677218

IUPAC(Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid
SMILESO=C(O)/C=C\CCn1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C13H12ClN3O2/c14-11-5-3-4-10(8-11)13-15-9-17(16-13)7-2-1-6-12(18)19/h1,3-6,8-9H,2,7H2,(H,18,19)/b6-1-
InChIKeyIABWMYUSKWEOCT-BHQIHCQQSA-N
MW277.71 g/mol
LogP2.63
Rot. Bonds5

About (Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid

(Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid (PubChem CID 174677218) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is (Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid
PubChem CID174677218
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name(Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid
SMILESO=C(O)/C=C\CCn1cnc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C13H12ClN3O2/c14-11-5-3-4-10(8-11)13-15-9-17(16-13)7-2-1-6-12(18)19/h1,3-6,8-9H,2,7H2,(H,18,19)/b6-1-
InChIKeyIABWMYUSKWEOCT-BHQIHCQQSA-N
XLogP2.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid?
The IUPAC name of (Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid (CID 174677218) is (Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid.
What is the SMILES notation for (Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid?
The canonical SMILES for (Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid is O=C(O)/C=C\CCn1cnc(-c2cccc(Cl)c2)n1.
What is the InChIKey of (Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid?
The InChIKey is IABWMYUSKWEOCT-BHQIHCQQSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-11-5-3-4-10(8-11)13-15-9-17(16-13)7-2-1-6-12(18)19/h1,3-6,8-9H,2,7H2,(H,18,19)/b6-1-.
What are the key properties of (Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid?
(Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid has a molecular weight of 277.71 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]pent-2-enoic acid is sourced from PubChem (CID 174677218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).