(2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile

C14H13N5OS — CID 2453714

IUPAC(2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile
SMILESC=C(N)[C@H](C#N)C(=O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C14H13N5OS/c1-10(16)12(7-15)13(20)8-21-14-18-17-9-19(14)11-5-3-2-4-6-11/h2-6,9,12H,1,8,16H2/t12-/m0/s1
InChIKeyPWEOWSAQIBERTH-LBPRGKRZSA-N
MW299.36 g/mol
LogP1.54
Rot. Bonds6

About (2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile

(2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile (PubChem CID 2453714) has the molecular formula C14H13N5OS and a molecular weight of 299.36 g/mol. Its IUPAC name is (2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile.

Molecular Properties

Compound Name(2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile
PubChem CID2453714
Molecular FormulaC14H13N5OS
Molecular Weight299.36 g/mol
Exact Mass299.08
IUPAC Name(2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile
SMILESC=C(N)[C@H](C#N)C(=O)CSc1nncn1-c1ccccc1
InChIInChI=1S/C14H13N5OS/c1-10(16)12(7-15)13(20)8-21-14-18-17-9-19(14)11-5-3-2-4-6-11/h2-6,9,12H,1,8,16H2/t12-/m0/s1
InChIKeyPWEOWSAQIBERTH-LBPRGKRZSA-N
XLogP1.54
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile with MolForge

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Related Compounds

(2R)-3-amino-2-[2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]but-3-enenitrile
CID 2417375
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
trimethyl-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]silane
CID 56528992
3-[3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]indol-1-yl]propanenitrile
CID 55315993
1-(4-phenylpiperazin-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819769
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2573300
2-[[4-(4-carbamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065086
N-(2,3,4,5,6-pentafluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2358275
1-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxamide
CID 8787459
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24569849
N-(2-phenylsulfanylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4600275
dimethyl-[(1R)-1-phenyl-2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]azanium
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile?
The IUPAC name of (2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile (CID 2453714) is (2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile.
What is the SMILES notation for (2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile?
The canonical SMILES for (2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile is C=C(N)[C@H](C#N)C(=O)CSc1nncn1-c1ccccc1.
What is the InChIKey of (2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile?
The InChIKey is PWEOWSAQIBERTH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H13N5OS/c1-10(16)12(7-15)13(20)8-21-14-18-17-9-19(14)11-5-3-2-4-6-11/h2-6,9,12H,1,8,16H2/t12-/m0/s1.
What are the key properties of (2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile?
(2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile has a molecular weight of 299.36 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-2-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-3-enenitrile is sourced from PubChem (CID 2453714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).