(E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid

C12H11N3O2S — CID 94233211

IUPAC(E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H11N3O2S/c16-11(17)6-5-9-1-3-10(4-2-9)7-18-12-13-8-14-15-12/h1-6,8H,7H2,(H,16,17)(H,13,14,15)/b6-5+
InChIKeyCBPTUTUUBTZFBG-AATRIKPKSA-N
MW261.31 g/mol
LogP2.19
Rot. Bonds5

About (E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid

(E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid (PubChem CID 94233211) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is (E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid
PubChem CID94233211
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name(E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C12H11N3O2S/c16-11(17)6-5-9-1-3-10(4-2-9)7-18-12-13-8-14-15-12/h1-6,8H,7H2,(H,16,17)(H,13,14,15)/b6-5+
InChIKeyCBPTUTUUBTZFBG-AATRIKPKSA-N
XLogP2.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
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 (E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid (CID 94233211) is (E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of (E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
The InChIKey is CBPTUTUUBTZFBG-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11N3O2S/c16-11(17)6-5-9-1-3-10(4-2-9)7-18-12-13-8-14-15-12/h1-6,8H,7H2,(H,16,17)(H,13,14,15)/b6-5+.
What are the key properties of (E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 261.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 94233211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).