4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile

C10H11N5S2 — CID 47105944

IUPAC4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
SMILESN#CCCCSc1nnc(-c2cccs2)n1N
InChIInChI=1S/C10H11N5S2/c11-5-1-2-6-17-10-14-13-9(15(10)12)8-4-3-7-16-8/h3-4,7H,1-2,6,12H2
InChIKeyHDGPVTVFFUWMSZ-UHFFFAOYSA-N
MW265.37 g/mol
LogP2.12
Rot. Bonds5

About 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile

4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (PubChem CID 47105944) has the molecular formula C10H11N5S2 and a molecular weight of 265.37 g/mol. Its IUPAC name is 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
PubChem CID47105944
Molecular FormulaC10H11N5S2
Molecular Weight265.37 g/mol
Exact Mass265.05
IUPAC Name4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
SMILESN#CCCCSc1nnc(-c2cccs2)n1N
InChIInChI=1S/C10H11N5S2/c11-5-1-2-6-17-10-14-13-9(15(10)12)8-4-3-7-16-8/h3-4,7H,1-2,6,12H2
InChIKeyHDGPVTVFFUWMSZ-UHFFFAOYSA-N
XLogP2.12
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-chlorophenoxy)propylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 16592519
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
CID 8000914
4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 24675003
3-[2-(4-propoxyphenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 55308607
3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 1491543
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7272564
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 40881127
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7272956
(4S)-4-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 124848532
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7295360
(2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile
CID 8878982
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 47119531

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The IUPAC name of 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile (CID 47105944) is 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile.
What is the SMILES notation for 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The canonical SMILES for 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile is N#CCCCSc1nnc(-c2cccs2)n1N.
What is the InChIKey of 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
The InChIKey is HDGPVTVFFUWMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5S2/c11-5-1-2-6-17-10-14-13-9(15(10)12)8-4-3-7-16-8/h3-4,7H,1-2,6,12H2.
What are the key properties of 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile?
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile has a molecular weight of 265.37 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile is sourced from PubChem (CID 47105944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).