5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile

C10H11N5S — CID 79613378

IUPAC5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCc2ncn[nH]2)c1
InChIInChI=1S/C10H11N5S/c11-4-8-3-9(16-6-8)5-12-2-1-10-13-7-14-15-10/h3,6-7,12H,1-2,5H2,(H,13,14,15)
InChIKeyVEBVECONINAUDP-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.07
Rot. Bonds5

About 5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile

5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile (PubChem CID 79613378) has the molecular formula C10H11N5S and a molecular weight of 233.30 g/mol. Its IUPAC name is 5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile
PubChem CID79613378
Molecular FormulaC10H11N5S
Molecular Weight233.30 g/mol
Exact Mass233.07
IUPAC Name5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile
SMILESN#Cc1csc(CNCCc2ncn[nH]2)c1
InChIInChI=1S/C10H11N5S/c11-4-8-3-9(16-6-8)5-12-2-1-10-13-7-14-15-10/h3,6-7,12H,1-2,5H2,(H,13,14,15)
InChIKeyVEBVECONINAUDP-UHFFFAOYSA-N
XLogP1.07
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(cyclopenten-1-yl)ethylamino]methyl]thiophene-3-carbonitrile
CID 115762936
5-[(hexylamino)methyl]thiophene-3-carbonitrile
CID 79545786
5-[[2-(3-fluorophenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79544897
5-[(2-methylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 79553701
5-[(2-ethylsulfonylethylamino)methyl]thiophene-3-carbonitrile
CID 115673632
5-[[2-(2,2-difluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 103081001
5-[(sulfanylamino)methyl]thiophene-3-carbonitrile
CID 163226439
N-[2-[(4-cyanothiophen-2-yl)methylamino]ethyl]methanesulfonamide
CID 79553000
4-[(4-cyanothiophen-2-yl)methylamino]butanoic acid
CID 79614369
5-[(4-methoxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553072
4-[(4-cyanothiophen-2-yl)methylamino]butanamide
CID 79613775
5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545191

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile (CID 79613378) is 5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile is N#Cc1csc(CNCCc2ncn[nH]2)c1.
What is the InChIKey of 5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile?
The InChIKey is VEBVECONINAUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5S/c11-4-8-3-9(16-6-8)5-12-2-1-10-13-7-14-15-10/h3,6-7,12H,1-2,5H2,(H,13,14,15).
What are the key properties of 5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile?
5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile has a molecular weight of 233.30 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79613378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).