4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione

C24H35N5OS — CID 47089136

IUPAC4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN(CC2CCCCC2)C2CC2)nc(N2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C24H35N5OS/c31-24-28(18-21-9-5-2-6-10-21)23(26-13-15-30-16-14-26)25-29(24)19-27(22-11-12-22)17-20-7-3-1-4-8-20/h2,5-6,9-10,20,22H,1,3-4,7-8,11-19H2
InChIKeyMTVIZLCKHKRQIW-UHFFFAOYSA-N
MW441.65 g/mol
LogP4.30
Rot. Bonds8

About 4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione

4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione (PubChem CID 47089136) has the molecular formula C24H35N5OS and a molecular weight of 441.65 g/mol. Its IUPAC name is 4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
PubChem CID47089136
Molecular FormulaC24H35N5OS
Molecular Weight441.65 g/mol
Exact Mass441.26
IUPAC Name4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione
SMILESS=c1n(CN(CC2CCCCC2)C2CC2)nc(N2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C24H35N5OS/c31-24-28(18-21-9-5-2-6-10-21)23(26-13-15-30-16-14-26)25-29(24)19-27(22-11-12-22)17-20-7-3-1-4-8-20/h2,5-6,9-10,20,22H,1,3-4,7-8,11-19H2
InChIKeyMTVIZLCKHKRQIW-UHFFFAOYSA-N
XLogP4.30
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.65
LogP ≤ 54.30
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 4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione (CID 47089136) is 4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione is S=c1n(CN(CC2CCCCC2)C2CC2)nc(N2CCOCC2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is MTVIZLCKHKRQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5OS/c31-24-28(18-21-9-5-2-6-10-21)23(26-13-15-30-16-14-26)25-29(24)19-27(22-11-12-22)17-20-7-3-1-4-8-20/h2,5-6,9-10,20,22H,1,3-4,7-8,11-19H2.
What are the key properties of 4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione?
4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 441.65 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[cyclohexylmethyl(cyclopropyl)amino]methyl]-5-morpholin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 47089136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).