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

C24H28N4S — CID 42937061

IUPAC4-benzyl-5-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione
SMILESCN(Cn1nc(C2CC2)n(Cc2ccccc2)c1=S)C1CCCc2ccccc21
InChIInChI=1S/C24H28N4S/c1-26(22-13-7-11-19-10-5-6-12-21(19)22)17-28-24(29)27(23(25-28)20-14-15-20)16-18-8-3-2-4-9-18/h2-6,8-10,12,20,22H,7,11,13-17H2,1H3
InChIKeyAHVRKDORSYSHEE-UHFFFAOYSA-N
MW404.58 g/mol
LogP5.31
Rot. Bonds6

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

4-benzyl-5-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione (PubChem CID 42937061) has the molecular formula C24H28N4S and a molecular weight of 404.58 g/mol. Its IUPAC name is 4-benzyl-5-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-5-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione
PubChem CID42937061
Molecular FormulaC24H28N4S
Molecular Weight404.58 g/mol
Exact Mass404.20
IUPAC Name4-benzyl-5-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione
SMILESCN(Cn1nc(C2CC2)n(Cc2ccccc2)c1=S)C1CCCc2ccccc21
InChIInChI=1S/C24H28N4S/c1-26(22-13-7-11-19-10-5-6-12-21(19)22)17-28-24(29)27(23(25-28)20-14-15-20)16-18-8-3-2-4-9-18/h2-6,8-10,12,20,22H,7,11,13-17H2,1H3
InChIKeyAHVRKDORSYSHEE-UHFFFAOYSA-N
XLogP5.31
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.58
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 24650811
5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione
CID 42937060
3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,3,4-thiadiazole-2-thione
CID 42943995
4-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 42937067
2-[[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 92863533
5-(4-chlorophenyl)-2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 24650823
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 24650772
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thione
CID 24650861
N-methyl-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 134793387
2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 118026509
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]-4-propyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24650872
N-[(4-fluorophenyl)methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 134792918

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-5-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione (CID 42937061) is 4-benzyl-5-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-5-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-5-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione is CN(Cn1nc(C2CC2)n(Cc2ccccc2)c1=S)C1CCCc2ccccc21.
What is the InChIKey of 4-benzyl-5-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione?
The InChIKey is AHVRKDORSYSHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4S/c1-26(22-13-7-11-19-10-5-6-12-21(19)22)17-28-24(29)27(23(25-28)20-14-15-20)16-18-8-3-2-4-9-18/h2-6,8-10,12,20,22H,7,11,13-17H2,1H3.
What are the key properties of 4-benzyl-5-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione?
4-benzyl-5-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione has a molecular weight of 404.58 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-cyclopropyl-2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 42937061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).