2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione

C21H31N5OS — CID 86940052

IUPAC2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione
SMILESCCN(CC1CC1)Cn1nc(N2CCCCC2)n(-c2ccccc2OC)c1=S
InChIInChI=1S/C21H31N5OS/c1-3-23(15-17-11-12-17)16-25-21(28)26(18-9-5-6-10-19(18)27-2)20(22-25)24-13-7-4-8-14-24/h5-6,9-10,17H,3-4,7-8,11-16H2,1-2H3
InChIKeyQYYOLLLAWVPGTB-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.09
Rot. Bonds8

About 2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione

2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione (PubChem CID 86940052) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione
PubChem CID86940052
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione
SMILESCCN(CC1CC1)Cn1nc(N2CCCCC2)n(-c2ccccc2OC)c1=S
InChIInChI=1S/C21H31N5OS/c1-3-23(15-17-11-12-17)16-25-21(28)26(18-9-5-6-10-19(18)27-2)20(22-25)24-13-7-4-8-14-24/h5-6,9-10,17H,3-4,7-8,11-16H2,1-2H3
InChIKeyQYYOLLLAWVPGTB-UHFFFAOYSA-N
XLogP4.09
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.09
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-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione (CID 86940052) is 2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione is CCN(CC1CC1)Cn1nc(N2CCCCC2)n(-c2ccccc2OC)c1=S.
What is the InChIKey of 2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione?
The InChIKey is QYYOLLLAWVPGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-3-23(15-17-11-12-17)16-25-21(28)26(18-9-5-6-10-19(18)27-2)20(22-25)24-13-7-4-8-14-24/h5-6,9-10,17H,3-4,7-8,11-16H2,1-2H3.
What are the key properties of 2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione?
2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione has a molecular weight of 401.58 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 86940052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).