5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

C18H24ClN5O2S — CID 134121468

IUPAC5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCOCC2)nc(-c2ccc(Cl)cc2)n1CN1CCOCC1
InChIInChI=1S/C18H24ClN5O2S/c19-16-3-1-15(2-4-16)17-20-24(14-22-7-11-26-12-8-22)18(27)23(17)13-21-5-9-25-10-6-21/h1-4H,5-14H2
InChIKeyKEYQPMCLEQSFEE-UHFFFAOYSA-N
MW409.94 g/mol
LogP2.31
Rot. Bonds5

About 5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 134121468) has the molecular formula C18H24ClN5O2S and a molecular weight of 409.94 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID134121468
Molecular FormulaC18H24ClN5O2S
Molecular Weight409.94 g/mol
Exact Mass409.13
IUPAC Name5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCOCC2)nc(-c2ccc(Cl)cc2)n1CN1CCOCC1
InChIInChI=1S/C18H24ClN5O2S/c19-16-3-1-15(2-4-16)17-20-24(14-22-7-11-26-12-8-22)18(27)23(17)13-21-5-9-25-10-6-21/h1-4H,5-14H2
InChIKeyKEYQPMCLEQSFEE-UHFFFAOYSA-N
XLogP2.31
TPSA47.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-2-[[4-(morpholin-4-ylmethyl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 55859937
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
4-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14784002
3-(4-chlorophenyl)-4-(2-morpholin-4-ylethyl)-1H-1,2,4-triazole-5-thione
CID 56696930
5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46799250
5-(4-chlorophenyl)-2-methyl-4-morpholin-4-yl-1,2,4-triazole-3-thione
CID 95931615
5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 42933978
5-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thione
CID 2361203
2-[4-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663836
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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (CID 134121468) is 5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is S=c1n(CN2CCOCC2)nc(-c2ccc(Cl)cc2)n1CN1CCOCC1.
What is the InChIKey of 5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is KEYQPMCLEQSFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O2S/c19-16-3-1-15(2-4-16)17-20-24(14-22-7-11-26-12-8-22)18(27)23(17)13-21-5-9-25-10-6-21/h1-4H,5-14H2.
What are the key properties of 5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 409.94 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 134121468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).