2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide

C13H16BrN5OS — CID 7977559

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)CSc1nncn1N)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN5OS/c1-2-11(9-3-5-10(14)6-4-9)17-12(20)7-21-13-18-16-8-19(13)15/h3-6,8,11H,2,7,15H2,1H3,(H,17,20)/t11-/m1/s1
InChIKeySQIOIZYTPOJQDG-LLVKDONJSA-N
MW370.28 g/mol
LogP2.11
Rot. Bonds6

About 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide (PubChem CID 7977559) has the molecular formula C13H16BrN5OS and a molecular weight of 370.28 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide
PubChem CID7977559
Molecular FormulaC13H16BrN5OS
Molecular Weight370.28 g/mol
Exact Mass369.03
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)CSc1nncn1N)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN5OS/c1-2-11(9-3-5-10(14)6-4-9)17-12(20)7-21-13-18-16-8-19(13)15/h3-6,8,11H,2,7,15H2,1H3,(H,17,20)/t11-/m1/s1
InChIKeySQIOIZYTPOJQDG-LLVKDONJSA-N
XLogP2.11
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide with MolForge

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Related Compounds

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 7977562
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide
CID 46418106
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 7978076
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 7978073
2-amino-N-[1-(4-bromophenyl)propyl]acetamide
CID 43233777
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide
CID 8010160
[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 7841284
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 7977899
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9060526
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7808878
2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 55503742
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7977632

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide (CID 7977559) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide is CC[C@@H](NC(=O)CSc1nncn1N)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide?
The InChIKey is SQIOIZYTPOJQDG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16BrN5OS/c1-2-11(9-3-5-10(14)6-4-9)17-12(20)7-21-13-18-16-8-19(13)15/h3-6,8,11H,2,7,15H2,1H3,(H,17,20)/t11-/m1/s1.
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide has a molecular weight of 370.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide is sourced from PubChem (CID 7977559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).