2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide

C13H16BrN5OS — CID 8010160

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)CSc1n[nH]c(N)n1)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN5OS/c1-2-10(8-3-5-9(14)6-4-8)16-11(20)7-21-13-17-12(15)18-19-13/h3-6,10H,2,7H2,1H3,(H,16,20)(H3,15,17,18,19)/t10-/m1/s1
InChIKeyOFFXIRMBDNBSNO-SNVBAGLBSA-N
MW370.28 g/mol
LogP2.51
Rot. Bonds6

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide (PubChem CID 8010160) has the molecular formula C13H16BrN5OS and a molecular weight of 370.28 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide
PubChem CID8010160
Molecular FormulaC13H16BrN5OS
Molecular Weight370.28 g/mol
Exact Mass369.03
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide
SMILESCC[C@@H](NC(=O)CSc1n[nH]c(N)n1)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN5OS/c1-2-10(8-3-5-9(14)6-4-8)16-11(20)7-21-13-17-12(15)18-19-13/h3-6,10H,2,7H2,1H3,(H,16,20)(H3,15,17,18,19)/t10-/m1/s1
InChIKeyOFFXIRMBDNBSNO-SNVBAGLBSA-N
XLogP2.51
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide with MolForge

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Related Compounds

2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7537941
N-[1-(4-methylphenyl)propyl]-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4804887
2-amino-N-[1-(4-bromophenyl)propyl]acetamide
CID 43233777
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide
CID 7977559
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2339861
[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 7841284
N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 130735027
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-(4-bromophenyl)propyl]propanamide
CID 46418106
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[1-(4-chlorophenyl)propyl]acetamide
CID 55541824
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 43213047
2-(4-bromoanilino)-N-(1-phenylpropyl)acetamide
CID 54811171
N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 728063

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide (CID 8010160) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide is CC[C@@H](NC(=O)CSc1n[nH]c(N)n1)c1ccc(Br)cc1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide?
The InChIKey is OFFXIRMBDNBSNO-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16BrN5OS/c1-2-10(8-3-5-9(14)6-4-8)16-11(20)7-21-13-17-12(15)18-19-13/h3-6,10H,2,7H2,1H3,(H,16,20)(H3,15,17,18,19)/t10-/m1/s1.
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide?
2-[(5-amino-1H-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 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-bromophenyl)propyl]acetamide is sourced from PubChem (CID 8010160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).