(2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

C11H10BrN5S — CID 7358961

IUPAC(2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESC[C@@H](C#N)Sc1nnc(-c2ccccc2Br)n1N
InChIInChI=1S/C11H10BrN5S/c1-7(6-13)18-11-16-15-10(17(11)14)8-4-2-3-5-9(8)12/h2-5,7H,14H2,1H3/t7-/m0/s1
InChIKeyFBYMCGOABVAPKS-ZETCQYMHSA-N
MW324.21 g/mol
LogP2.43
Rot. Bonds3

About (2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

(2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (PubChem CID 7358961) has the molecular formula C11H10BrN5S and a molecular weight of 324.21 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
PubChem CID7358961
Molecular FormulaC11H10BrN5S
Molecular Weight324.21 g/mol
Exact Mass322.98
IUPAC Name(2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
SMILESC[C@@H](C#N)Sc1nnc(-c2ccccc2Br)n1N
InChIInChI=1S/C11H10BrN5S/c1-7(6-13)18-11-16-15-10(17(11)14)8-4-2-3-5-9(8)12/h2-5,7H,14H2,1H3/t7-/m0/s1
InChIKeyFBYMCGOABVAPKS-ZETCQYMHSA-N
XLogP2.43
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7358962
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 78589506
3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7691839
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7691861
3-(2-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine
CID 47105910
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4767527
(2S)-2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7273286
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 78582997
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7571498
(2R)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 41260184
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 4791870
(2S)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7897332

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The IUPAC name of (2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile (CID 7358961) is (2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile.
What is the SMILES notation for (2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The canonical SMILES for (2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is C[C@@H](C#N)Sc1nnc(-c2ccccc2Br)n1N.
What is the InChIKey of (2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
The InChIKey is FBYMCGOABVAPKS-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10BrN5S/c1-7(6-13)18-11-16-15-10(17(11)14)8-4-2-3-5-9(8)12/h2-5,7H,14H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile?
(2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile has a molecular weight of 324.21 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 7358961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).