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

C11H13N5OS — CID 24675003

IUPAC4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESCc1occc1-c1nnc(SCCCC#N)n1N
InChIInChI=1S/C11H13N5OS/c1-8-9(4-6-17-8)10-14-15-11(16(10)13)18-7-3-2-5-12/h4,6H,2-3,7,13H2,1H3
InChIKeyQIWVDCZNZHNDHX-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.96
Rot. Bonds5

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

4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (PubChem CID 24675003) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.

Molecular Properties

Compound Name4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
PubChem CID24675003
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
SMILESCc1occc1-c1nnc(SCCCC#N)n1N
InChIInChI=1S/C11H13N5OS/c1-8-9(4-6-17-8)10-14-15-11(16(10)13)18-7-3-2-5-12/h4,6H,2-3,7,13H2,1H3
InChIKeyQIWVDCZNZHNDHX-UHFFFAOYSA-N
XLogP1.96
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile with MolForge

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Related Compounds

5-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112785659
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 24596592
3-[3-(4-fluorophenoxy)propylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 31431553
2-[3-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]isoindole-1,3-dione
CID 43028508
1-[2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35360844
3-(2-methylfuran-3-yl)-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 30861750
3-[2-(benzenesulfinyl)ethylsulfanyl]-5-(2-methylfuran-3-yl)-1,2,4-triazol-4-amine
CID 71895382
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 47105944
3-(2-methylfuran-3-yl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 51141220
3-(2-methylfuran-3-yl)-5-[(2S)-4-phenylsulfanylbutan-2-yl]sulfanyl-1,2,4-triazol-4-amine
CID 97002332
5-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 112777696
3-(2-methylfuran-3-yl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-4-amine
CID 35168947

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The IUPAC name of 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile (CID 24675003) is 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile.
What is the SMILES notation for 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The canonical SMILES for 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is Cc1occc1-c1nnc(SCCCC#N)n1N.
What is the InChIKey of 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
The InChIKey is QIWVDCZNZHNDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-8-9(4-6-17-8)10-14-15-11(16(10)13)18-7-3-2-5-12/h4,6H,2-3,7,13H2,1H3.
What are the key properties of 4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile?
4-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile has a molecular weight of 263.33 g/mol, XLogP of 1.96, 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-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile is sourced from PubChem (CID 24675003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).