[4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

C22H24ClN5O3S — CID 47024951

IUPAC[4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(Cn3[nH]c(-c4ccc(Cl)cc4)nc3=S)CC2)c1
InChIInChI=1S/C22H24ClN5O3S/c1-30-18-11-16(12-19(13-18)31-2)21(29)27-9-7-26(8-10-27)14-28-22(32)24-20(25-28)15-3-5-17(23)6-4-15/h3-6,11-13H,7-10,14H2,1-2H3,(H,24,25,32)
InChIKeyHLQHFJNZUSJNTJ-UHFFFAOYSA-N
MW473.99 g/mol
LogP3.69
Rot. Bonds6

About [4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

[4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 47024951) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is [4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID47024951
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name[4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCN(Cn3[nH]c(-c4ccc(Cl)cc4)nc3=S)CC2)c1
InChIInChI=1S/C22H24ClN5O3S/c1-30-18-11-16(12-19(13-18)31-2)21(29)27-9-7-26(8-10-27)14-28-22(32)24-20(25-28)15-3-5-17(23)6-4-15/h3-6,11-13H,7-10,14H2,1-2H3,(H,24,25,32)
InChIKeyHLQHFJNZUSJNTJ-UHFFFAOYSA-N
XLogP3.69
TPSA75.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 26012253
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 27847337
(4-chlorophenyl)-[4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910976
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46100556
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 997989
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 108545116
3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 32823096
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 113080341
[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 110357981
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110365515

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 47024951) is [4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CCN(Cn3[nH]c(-c4ccc(Cl)cc4)nc3=S)CC2)c1.
What is the InChIKey of [4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is HLQHFJNZUSJNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-30-18-11-16(12-19(13-18)31-2)21(29)27-9-7-26(8-10-27)14-28-22(32)24-20(25-28)15-3-5-17(23)6-4-15/h3-6,11-13H,7-10,14H2,1-2H3,(H,24,25,32).
What are the key properties of [4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
[4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 473.99 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 47024951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).