3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione

C22H34N4O5S — CID 59829916

IUPAC3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCOc1cc(OCOC)c(C(C)C)cc1-c1n[nH]c(=S)n1CCCN1CCOCC1
InChIInChI=1S/C22H34N4O5S/c1-16(2)17-12-18(20(31-15-28-4)13-19(17)30-14-27-3)21-23-24-22(32)26(21)7-5-6-25-8-10-29-11-9-25/h12-13,16H,5-11,14-15H2,1-4H3,(H,24,32)
InChIKeyNRRIYZRKRLFEMV-UHFFFAOYSA-N
MW466.60 g/mol
LogP3.42
Rot. Bonds12

About 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione

3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 59829916) has the molecular formula C22H34N4O5S and a molecular weight of 466.60 g/mol. Its IUPAC name is 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione
PubChem CID59829916
Molecular FormulaC22H34N4O5S
Molecular Weight466.60 g/mol
Exact Mass466.22
IUPAC Name3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione
SMILESCOCOc1cc(OCOC)c(C(C)C)cc1-c1n[nH]c(=S)n1CCCN1CCOCC1
InChIInChI=1S/C22H34N4O5S/c1-16(2)17-12-18(20(31-15-28-4)13-19(17)30-14-27-3)21-23-24-22(32)26(21)7-5-6-25-8-10-29-11-9-25/h12-13,16H,5-11,14-15H2,1-4H3,(H,24,32)
InChIKeyNRRIYZRKRLFEMV-UHFFFAOYSA-N
XLogP3.42
TPSA83.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione (CID 59829916) is 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione is COCOc1cc(OCOC)c(C(C)C)cc1-c1n[nH]c(=S)n1CCCN1CCOCC1.
What is the InChIKey of 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NRRIYZRKRLFEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5S/c1-16(2)17-12-18(20(31-15-28-4)13-19(17)30-14-27-3)21-23-24-22(32)26(21)7-5-6-25-8-10-29-11-9-25/h12-13,16H,5-11,14-15H2,1-4H3,(H,24,32).
What are the key properties of 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione?
3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 466.60 g/mol, XLogP of 3.42, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 59829916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).