3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

C14H17BrN4OS — CID 63818676

IUPAC3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(N)Cc1ccc(Br)cc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H17BrN4OS/c1-8(16)6-9-2-3-10(15)7-12(9)21-14-18-17-13(20)19(14)11-4-5-11/h2-3,7-8,11H,4-6,16H2,1H3,(H,17,20)
InChIKeyJMLPINVJLYBTQU-UHFFFAOYSA-N
MW369.29 g/mol
LogP2.71
Rot. Bonds5

About 3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 63818676) has the molecular formula C14H17BrN4OS and a molecular weight of 369.29 g/mol. Its IUPAC name is 3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID63818676
Molecular FormulaC14H17BrN4OS
Molecular Weight369.29 g/mol
Exact Mass368.03
IUPAC Name3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(N)Cc1ccc(Br)cc1Sc1n[nH]c(=O)n1C1CC1
InChIInChI=1S/C14H17BrN4OS/c1-8(16)6-9-2-3-10(15)7-12(9)21-14-18-17-13(20)19(14)11-4-5-11/h2-3,7-8,11H,4-6,16H2,1H3,(H,17,20)
InChIKeyJMLPINVJLYBTQU-UHFFFAOYSA-N
XLogP2.71
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(1-aminoethyl)-4-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 82970147
3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63819692
3-[4-(2-aminopropyl)-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 81159542
4-bromo-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 114905115
1-[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]propan-2-amine
CID 63818433
3-(4-bromo-2-nitrophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62883791
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 47115831
3-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 78938999
3-(2-aminophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882476
3-[2-(2-aminoethyl)-4-fluorophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63818496
3-[4-(2-aminoethyl)-2-methylphenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 63819358
3-(4-amino-2-chlorophenyl)sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 62882119

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 63818676) is 3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is CC(N)Cc1ccc(Br)cc1Sc1n[nH]c(=O)n1C1CC1.
What is the InChIKey of 3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is JMLPINVJLYBTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4OS/c1-8(16)6-9-2-3-10(15)7-12(9)21-14-18-17-13(20)19(14)11-4-5-11/h2-3,7-8,11H,4-6,16H2,1H3,(H,17,20).
What are the key properties of 3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 369.29 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 63818676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).