2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione

C25H32N4O2S — CID 2341576

IUPAC2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN3C[C@@H](C)O[C@H](C)C3)c(=S)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C25H32N4O2S/c1-17(2)22-8-6-7-9-23(22)29-24(20-10-12-21(30-5)13-11-20)26-28(25(29)32)16-27-14-18(3)31-19(4)15-27/h6-13,17-19H,14-16H2,1-5H3/t18-,19-/m1/s1
InChIKeyDZRQCPBUBPQLNQ-RTBURBONSA-N
MW452.62 g/mol
LogP5.27
Rot. Bonds6

About 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione

2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione (PubChem CID 2341576) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione
PubChem CID2341576
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione
SMILESCOc1ccc(-c2nn(CN3C[C@@H](C)O[C@H](C)C3)c(=S)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C25H32N4O2S/c1-17(2)22-8-6-7-9-23(22)29-24(20-10-12-21(30-5)13-11-20)26-28(25(29)32)16-27-14-18(3)31-19(4)15-27/h6-13,17-19H,14-16H2,1-5H3/t18-,19-/m1/s1
InChIKeyDZRQCPBUBPQLNQ-RTBURBONSA-N
XLogP5.27
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione (CID 2341576) is 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione is COc1ccc(-c2nn(CN3C[C@@H](C)O[C@H](C)C3)c(=S)n2-c2ccccc2C(C)C)cc1.
What is the InChIKey of 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione?
The InChIKey is DZRQCPBUBPQLNQ-RTBURBONSA-N. The full InChI is InChI=1S/C25H32N4O2S/c1-17(2)22-8-6-7-9-23(22)29-24(20-10-12-21(30-5)13-11-20)26-28(25(29)32)16-27-14-18(3)31-19(4)15-27/h6-13,17-19H,14-16H2,1-5H3/t18-,19-/m1/s1.
What are the key properties of 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione?
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 452.62 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 2341576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).