2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C19H19ClN4O3S — CID 17384028

IUPAC2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C19H19ClN4O3S/c1-3-8-24-18(15-10-13(20)6-7-16(15)26-2)22-23-19(24)28-12-17(25)21-11-14-5-4-9-27-14/h3-7,9-10H,1,8,11-12H2,2H3,(H,21,25)
InChIKeyLKIXCIOUXAYGHT-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.79
Rot. Bonds9

About 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 17384028) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID17384028
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Name2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESC=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1cc(Cl)ccc1OC
InChIInChI=1S/C19H19ClN4O3S/c1-3-8-24-18(15-10-13(20)6-7-16(15)26-2)22-23-19(24)28-12-17(25)21-11-14-5-4-9-27-14/h3-7,9-10H,1,8,11-12H2,2H3,(H,21,25)
InChIKeyLKIXCIOUXAYGHT-UHFFFAOYSA-N
XLogP3.79
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]acetamide
CID 19731766
2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 19728613
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 17271108
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17264936
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 17301988
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2652697
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 36750875
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19731743
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729925
methyl 2-[[2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 17266200
N-(4-chloro-2-methylphenyl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040770
N-(5-chloro-2-methoxyphenyl)-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732088

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 17384028) is 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is C=CCn1c(SCC(=O)NCc2ccco2)nnc1-c1cc(Cl)ccc1OC.
What is the InChIKey of 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is LKIXCIOUXAYGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-3-8-24-18(15-10-13(20)6-7-16(15)26-2)22-23-19(24)28-12-17(25)21-11-14-5-4-9-27-14/h3-7,9-10H,1,8,11-12H2,2H3,(H,21,25).
What are the key properties of 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 418.91 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 17384028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).