2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione

C19H26ClN5OS — CID 78820098

IUPAC2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C)nn(CN2CCN(CCOc3ccc(Cl)cc3)CC2)c1=S
InChIInChI=1S/C19H26ClN5OS/c1-3-8-24-16(2)21-25(19(24)27)15-23-11-9-22(10-12-23)13-14-26-18-6-4-17(20)5-7-18/h3-7H,1,8-15H2,2H3
InChIKeyGCSIXFDCRBDBRK-UHFFFAOYSA-N
MW407.97 g/mol
LogP3.22
Rot. Bonds8

About 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione

2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 78820098) has the molecular formula C19H26ClN5OS and a molecular weight of 407.97 g/mol. Its IUPAC name is 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
PubChem CID78820098
Molecular FormulaC19H26ClN5OS
Molecular Weight407.97 g/mol
Exact Mass407.15
IUPAC Name2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C)nn(CN2CCN(CCOc3ccc(Cl)cc3)CC2)c1=S
InChIInChI=1S/C19H26ClN5OS/c1-3-8-24-16(2)21-25(19(24)27)15-23-11-9-22(10-12-23)13-14-26-18-6-4-17(20)5-7-18/h3-7H,1,8-15H2,2H3
InChIKeyGCSIXFDCRBDBRK-UHFFFAOYSA-N
XLogP3.22
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 17473721
2-[4-[[3-(4-chlorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-phenylacetamide
CID 31253027
5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 55859937
1-methyl-4-[2-(4-prop-2-enoxyphenoxy)ethyl]piperazine;hydrochloride
CID 6457262
methyl 2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]acetate
CID 47014080
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-ethylacetamide
CID 30988005
2-[[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-cyclopropylamino]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9241657
4-[2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]ethoxy]benzenesulfonamide
CID 34704622
1-[2-(4-chlorophenoxy)ethyl]-4-methylazepan-4-ol
CID 107407990
ethyl 1-[2-(4-chlorophenoxy)ethyl]piperidine-4-carboxylate
CID 27186861
1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 30007560
5-[(1S)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 52909116

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 78820098) is 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1c(C)nn(CN2CCN(CCOc3ccc(Cl)cc3)CC2)c1=S.
What is the InChIKey of 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
The InChIKey is GCSIXFDCRBDBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5OS/c1-3-8-24-16(2)21-25(19(24)27)15-23-11-9-22(10-12-23)13-14-26-18-6-4-17(20)5-7-18/h3-7H,1,8-15H2,2H3.
What are the key properties of 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 407.97 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 78820098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).