[4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone

C20H21ClN6O2S — CID 26012253

IUPAC[4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCOc1ccc(Cl)cc1-c1nc(=S)n(CN2CCN(C(=O)c3ccncc3)CC2)[nH]1
InChIInChI=1S/C20H21ClN6O2S/c1-29-17-3-2-15(21)12-16(17)18-23-20(30)27(24-18)13-25-8-10-26(11-9-25)19(28)14-4-6-22-7-5-14/h2-7,12H,8-11,13H2,1H3,(H,23,24,30)
InChIKeyLZDGBAAINSBWIV-UHFFFAOYSA-N
MW444.95 g/mol
LogP3.08
Rot. Bonds5

About [4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone

[4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 26012253) has the molecular formula C20H21ClN6O2S and a molecular weight of 444.95 g/mol. Its IUPAC name is [4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID26012253
Molecular FormulaC20H21ClN6O2S
Molecular Weight444.95 g/mol
Exact Mass444.11
IUPAC Name[4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESCOc1ccc(Cl)cc1-c1nc(=S)n(CN2CCN(C(=O)c3ccncc3)CC2)[nH]1
InChIInChI=1S/C20H21ClN6O2S/c1-29-17-3-2-15(21)12-16(17)18-23-20(30)27(24-18)13-25-8-10-26(11-9-25)19(28)14-4-6-22-7-5-14/h2-7,12H,8-11,13H2,1H3,(H,23,24,30)
InChIKeyLZDGBAAINSBWIV-UHFFFAOYSA-N
XLogP3.08
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.95
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

[4-[[5-(4-chlorophenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 47024951
methyl (2S)-4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]thiomorpholine-2-carboxylate
CID 9233494
2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-methylamino]-N-cyclopropylacetamide
CID 9286161
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
2-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl-ethylamino]-N-(4-methoxyphenyl)acetamide
CID 17483371
pyridin-4-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1072126
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108536545
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]methanone
CID 112841278
[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 86814208
2-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-N-methylacetamide
CID 60588635
(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226327
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone (CID 26012253) is [4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone is COc1ccc(Cl)cc1-c1nc(=S)n(CN2CCN(C(=O)c3ccncc3)CC2)[nH]1.
What is the InChIKey of [4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is LZDGBAAINSBWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2S/c1-29-17-3-2-15(21)12-16(17)18-23-20(30)27(24-18)13-25-8-10-26(11-9-25)19(28)14-4-6-22-7-5-14/h2-7,12H,8-11,13H2,1H3,(H,23,24,30).
What are the key properties of [4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
[4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 444.95 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(5-chloro-2-methoxyphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 26012253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).