[4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate

C22H21ClN4O3S — CID 137157455

IUPAC[4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate
SMILESC=CC=Cc1c(C)cccc1-n1c(-c2cc(Cl)c(OC(=O)N(C)C)cc2O)n[nH]c1=S
InChIInChI=1S/C22H21ClN4O3S/c1-5-6-9-14-13(2)8-7-10-17(14)27-20(24-25-21(27)31)15-11-16(23)19(12-18(15)28)30-22(29)26(3)4/h5-12,28H,1H2,2-4H3,(H,25,31)
InChIKeyQZNJPYGZSVGAJN-UHFFFAOYSA-N
MW456.96 g/mol
LogP5.52
Rot. Bonds5

About [4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate

[4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate (PubChem CID 137157455) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is [4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate
PubChem CID137157455
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name[4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate
SMILESC=CC=Cc1c(C)cccc1-n1c(-c2cc(Cl)c(OC(=O)N(C)C)cc2O)n[nH]c1=S
InChIInChI=1S/C22H21ClN4O3S/c1-5-6-9-14-13(2)8-7-10-17(14)27-20(24-25-21(27)31)15-11-16(23)19(12-18(15)28)30-22(29)26(3)4/h5-12,28H,1H2,2-4H3,(H,25,31)
InChIKeyQZNJPYGZSVGAJN-UHFFFAOYSA-N
XLogP5.52
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.96
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methyl-2-prop-1-enylphenyl)-1H-1,2,4-triazole-5-thione
CID 137155846
4-[2,3-bis(ethenyl)phenyl]-3-(2,4-dihydroxy-5-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 143589023
3-(2-chlorophenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 2164226
3-(5-cyclopropyl-2,4-dihydroxyphenyl)-4-(2,3-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 143589112
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 135530098
3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136620807
3-[2,5-dihydroxy-4-(1-hydroxyethenyl)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 143627674
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136597480
4-(2,6-dimethylphenyl)-3-(2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143232602
4-(4-chlorophenyl)-3-(2,4-dihydroxy-5-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143627798
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136603588
4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136503231

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate?
The IUPAC name of [4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate (CID 137157455) is [4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate is C=CC=Cc1c(C)cccc1-n1c(-c2cc(Cl)c(OC(=O)N(C)C)cc2O)n[nH]c1=S.
What is the InChIKey of [4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate?
The InChIKey is QZNJPYGZSVGAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-5-6-9-14-13(2)8-7-10-17(14)27-20(24-25-21(27)31)15-11-16(23)19(12-18(15)28)30-22(29)26(3)4/h5-12,28H,1H2,2-4H3,(H,25,31).
What are the key properties of [4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate?
[4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate has a molecular weight of 456.96 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-buta-1,3-dienyl-3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]-2-chloro-5-hydroxyphenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 137157455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).