3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C14H19BrN4OS — CID 63807764

IUPAC3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(C)CNCc1ccc(Br)cc1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C14H19BrN4OS/c1-9(2)7-16-8-10-4-5-11(15)6-12(10)21-14-18-17-13(20)19(14)3/h4-6,9,16H,7-8H2,1-3H3,(H,17,20)
InChIKeyRIVPIZPEXPOJCA-UHFFFAOYSA-N
MW371.30 g/mol
LogP2.77
Rot. Bonds6

About 3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 63807764) has the molecular formula C14H19BrN4OS and a molecular weight of 371.30 g/mol. Its IUPAC name is 3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID63807764
Molecular FormulaC14H19BrN4OS
Molecular Weight371.30 g/mol
Exact Mass370.05
IUPAC Name3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCC(C)CNCc1ccc(Br)cc1Sc1n[nH]c(=O)n1C
InChIInChI=1S/C14H19BrN4OS/c1-9(2)7-16-8-10-4-5-11(15)6-12(10)21-14-18-17-13(20)19(14)3/h4-6,9,16H,7-8H2,1-3H3,(H,17,20)
InChIKeyRIVPIZPEXPOJCA-UHFFFAOYSA-N
XLogP2.77
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

N-[[4-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63814905
4-bromo-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic acid
CID 114907618
3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63819692
3-[2-(2-aminoethyl)-5-bromophenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 55238740
3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63818676
4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63807755
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
3-[5-bromo-2-(hydroxymethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783559
N-[[2-[(5-bromo-2-pyridinyl)sulfanyl]-4-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114864894
3-[2-(aminomethyl)-5-bromophenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783362
3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 114864553
N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63806437

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 63807764) is 3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is CC(C)CNCc1ccc(Br)cc1Sc1n[nH]c(=O)n1C.
What is the InChIKey of 3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is RIVPIZPEXPOJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4OS/c1-9(2)7-16-8-10-4-5-11(15)6-12(10)21-14-18-17-13(20)19(14)3/h4-6,9,16H,7-8H2,1-3H3,(H,17,20).
What are the key properties of 3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 371.30 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[(2-methylpropylamino)methyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63807764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).