5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

C22H30ClN5OS — CID 55859937

IUPAC5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(-c2ccc(Cl)cc2)nn(CN2CCC(CN3CCOCC3)CC2)c1=S
InChIInChI=1S/C22H30ClN5OS/c1-2-9-27-21(19-3-5-20(23)6-4-19)24-28(22(27)30)17-26-10-7-18(8-11-26)16-25-12-14-29-15-13-25/h2-6,18H,1,7-17H2
InChIKeyHIOCGZHQSNNNHL-UHFFFAOYSA-N
MW448.04 g/mol
LogP3.92
Rot. Bonds7

About 5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 55859937) has the molecular formula C22H30ClN5OS and a molecular weight of 448.04 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
PubChem CID55859937
Molecular FormulaC22H30ClN5OS
Molecular Weight448.04 g/mol
Exact Mass447.19
IUPAC Name5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(-c2ccc(Cl)cc2)nn(CN2CCC(CN3CCOCC3)CC2)c1=S
InChIInChI=1S/C22H30ClN5OS/c1-2-9-27-21(19-3-5-20(23)6-4-19)24-28(22(27)30)17-26-10-7-18(8-11-26)16-25-12-14-29-15-13-25/h2-6,18H,1,7-17H2
InChIKeyHIOCGZHQSNNNHL-UHFFFAOYSA-N
XLogP3.92
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.04
LogP ≤ 53.92
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

5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 134121468
2-[[2-(4-chlorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78905519
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
2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 78820098
2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78849101
4-prop-2-enyl-2-[(4-prop-2-ynylpiperazin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 78849024
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 78785988
4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115
5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 42933978
3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
CID 56696930
4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14784002

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 55859937) is 5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1c(-c2ccc(Cl)cc2)nn(CN2CCC(CN3CCOCC3)CC2)c1=S.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The InChIKey is HIOCGZHQSNNNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5OS/c1-2-9-27-21(19-3-5-20(23)6-4-19)24-28(22(27)30)17-26-10-7-18(8-11-26)16-25-12-14-29-15-13-25/h2-6,18H,1,7-17H2.
What are the key properties of 5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 448.04 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 55859937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).