(Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

C12H13N3O3S — CID 124662033

IUPAC(Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCCCc1nc(S/C(=C\c2ccco2)C(=O)O)n[nH]1
InChIInChI=1S/C12H13N3O3S/c1-2-4-10-13-12(15-14-10)19-9(11(16)17)7-8-5-3-6-18-8/h3,5-7H,2,4H2,1H3,(H,16,17)(H,13,14,15)/b9-7-
InChIKeyPKRXESAUIQHLFG-CLFYSBASSA-N
MW279.32 g/mol
LogP2.57
Rot. Bonds6

About (Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

(Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 124662033) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is (Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
PubChem CID124662033
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name(Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCCCc1nc(S/C(=C\c2ccco2)C(=O)O)n[nH]1
InChIInChI=1S/C12H13N3O3S/c1-2-4-10-13-12(15-14-10)19-9(11(16)17)7-8-5-3-6-18-8/h3,5-7H,2,4H2,1H3,(H,16,17)(H,13,14,15)/b9-7-
InChIKeyPKRXESAUIQHLFG-CLFYSBASSA-N
XLogP2.57
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(E)-2-carboxy-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-2-chloro-6-methoxyphenolate
CID 54715494
(Z)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoic acid
CID 124662118
2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-4-chlorophenolate
CID 54715499
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 124662100
(Z)-3-[1-(cyanomethyl)indol-3-yl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 124662145
2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 83478147
3-(4-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 933873
(Z)-3-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 126200819
4-bromo-2-[(Z)-2-carboxy-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]-6-methoxyphenolate
CID 54715504
N-benzyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18134301
(2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid
CID 18595236
(2E)-2-(furan-2-ylmethylidene)butanal
CID 6435826

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 124662033) is (Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is CCCc1nc(S/C(=C\c2ccco2)C(=O)O)n[nH]1.
What is the InChIKey of (Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is PKRXESAUIQHLFG-CLFYSBASSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-2-4-10-13-12(15-14-10)19-9(11(16)17)7-8-5-3-6-18-8/h3,5-7H,2,4H2,1H3,(H,16,17)(H,13,14,15)/b9-7-.
What are the key properties of (Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
(Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 279.32 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(furan-2-yl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 124662033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).