2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione

C17H23BrN4S — CID 18132987

IUPAC2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
SMILESCC(C)c1nn(CN(C)Cc2ccc(Br)cc2)c(=S)n1C1CC1
InChIInChI=1S/C17H23BrN4S/c1-12(2)16-19-21(17(23)22(16)15-8-9-15)11-20(3)10-13-4-6-14(18)7-5-13/h4-7,12,15H,8-11H2,1-3H3
InChIKeyHVIYCQHKVSXEQY-UHFFFAOYSA-N
MW395.37 g/mol
LogP4.72
Rot. Bonds6

About 2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione

2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione (PubChem CID 18132987) has the molecular formula C17H23BrN4S and a molecular weight of 395.37 g/mol. Its IUPAC name is 2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
PubChem CID18132987
Molecular FormulaC17H23BrN4S
Molecular Weight395.37 g/mol
Exact Mass394.08
IUPAC Name2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione
SMILESCC(C)c1nn(CN(C)Cc2ccc(Br)cc2)c(=S)n1C1CC1
InChIInChI=1S/C17H23BrN4S/c1-12(2)16-19-21(17(23)22(16)15-8-9-15)11-20(3)10-13-4-6-14(18)7-5-13/h4-7,12,15H,8-11H2,1-3H3
InChIKeyHVIYCQHKVSXEQY-UHFFFAOYSA-N
XLogP4.72
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione (CID 18132987) is 2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione is CC(C)c1nn(CN(C)Cc2ccc(Br)cc2)c(=S)n1C1CC1.
What is the InChIKey of 2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione?
The InChIKey is HVIYCQHKVSXEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4S/c1-12(2)16-19-21(17(23)22(16)15-8-9-15)11-20(3)10-13-4-6-14(18)7-5-13/h4-7,12,15H,8-11H2,1-3H3.
What are the key properties of 2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione?
2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione has a molecular weight of 395.37 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-propan-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 18132987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).