3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one

C19H22Cl2N4OS — CID 72689607

IUPAC3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCC(C)n1c(C2CCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)n[nH]c1=S
InChIInChI=1S/C19H22Cl2N4OS/c1-12(2)25-18(22-23-19(25)27)14-7-9-24(10-8-14)17(26)6-4-13-3-5-15(20)16(21)11-13/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,27)
InChIKeyVIKOOOOIMACCHI-UHFFFAOYSA-N
MW425.39 g/mol
LogP5.25
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one

3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 72689607) has the molecular formula C19H22Cl2N4OS and a molecular weight of 425.39 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID72689607
Molecular FormulaC19H22Cl2N4OS
Molecular Weight425.39 g/mol
Exact Mass424.09
IUPAC Name3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCC(C)n1c(C2CCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)n[nH]c1=S
InChIInChI=1S/C19H22Cl2N4OS/c1-12(2)25-18(22-23-19(25)27)14-7-9-24(10-8-14)17(26)6-4-13-3-5-15(20)16(21)11-13/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,27)
InChIKeyVIKOOOOIMACCHI-UHFFFAOYSA-N
XLogP5.25
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.39
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-cyclopentyloxyphenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72689625
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 154748322
3-(3,4-dichlorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79030105
methyl 2-[1-[3-(3,4-dichlorophenyl)prop-2-enoyl]piperidin-4-yl]-2-hydroxyacetate
CID 69406475
(E)-3-(3,4-dichlorophenyl)-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 7893084
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 72688368
(E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 25033361
3-[5-(3-chlorophenyl)thiophen-2-yl]-1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 72688401
2-[1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]azetidin-3-yl]propanoic acid
CID 116681222
3-(3,4-dichlorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79410291
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 95139544
(E)-3-(3,4-dichlorophenyl)-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
CID 56537880

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one (CID 72689607) is 3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one is CC(C)n1c(C2CCN(C(=O)C=Cc3ccc(Cl)c(Cl)c3)CC2)n[nH]c1=S.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VIKOOOOIMACCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4OS/c1-12(2)25-18(22-23-19(25)27)14-7-9-24(10-8-14)17(26)6-4-13-3-5-15(20)16(21)11-13/h3-6,11-12,14H,7-10H2,1-2H3,(H,23,27).
What are the key properties of 3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one?
3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 425.39 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[4-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 72689607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).