N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide

C19H19ClN4OS2 — CID 39432766

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C19H19ClN4OS2/c1-3-9-23(11-15-7-8-16(20)27-15)17(25)12-24-18(21-22-19(24)26)14-6-4-5-13(2)10-14/h3-8,10H,1,9,11-12H2,2H3,(H,22,26)
InChIKeyWBCZJKFMIRKJKU-UHFFFAOYSA-N
MW418.98 g/mol
LogP4.85
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide

N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide (PubChem CID 39432766) has the molecular formula C19H19ClN4OS2 and a molecular weight of 418.98 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide
PubChem CID39432766
Molecular FormulaC19H19ClN4OS2
Molecular Weight418.98 g/mol
Exact Mass418.07
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S
InChIInChI=1S/C19H19ClN4OS2/c1-3-9-23(11-15-7-8-16(20)27-15)17(25)12-24-18(21-22-19(24)26)14-6-4-5-13(2)10-14/h3-8,10H,1,9,11-12H2,2H3,(H,22,26)
InChIKeyWBCZJKFMIRKJKU-UHFFFAOYSA-N
XLogP4.85
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.98
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 24548158
(2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52908661
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
CID 4962552
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-prop-2-enylacetamide
CID 36897114
3-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-3-oxopropanoic acid
CID 55049541
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418
methyl 2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetate
CID 47348285
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 60718665
N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-quinolin-8-ylacetamide
CID 55488341
N-[(5-chlorothiophen-2-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-prop-2-enylpropanamide
CID 30438087
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-prop-2-enylacetamide
CID 78621928
N-[(5-chlorothiophen-2-yl)methyl]-2-(methylamino)-N-prop-2-enylacetamide;hydrochloride
CID 119688617

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide (CID 39432766) is N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide is C=CCN(Cc1ccc(Cl)s1)C(=O)Cn1c(-c2cccc(C)c2)n[nH]c1=S.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide?
The InChIKey is WBCZJKFMIRKJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS2/c1-3-9-23(11-15-7-8-16(20)27-15)17(25)12-24-18(21-22-19(24)26)14-6-4-5-13(2)10-14/h3-8,10H,1,9,11-12H2,2H3,(H,22,26).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide has a molecular weight of 418.98 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 39432766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).