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

C15H13N5S — CID 79611378

IUPAC5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile
SMILESCn1cnnc1-c1ccccc1NCc1cc(C#N)cs1
InChIInChI=1S/C15H13N5S/c1-20-10-18-19-15(20)13-4-2-3-5-14(13)17-8-12-6-11(7-16)9-21-12/h2-6,9-10,17H,8H2,1H3
InChIKeyDSLGCCHOECKJDV-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.03
Rot. Bonds4

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

5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile (PubChem CID 79611378) has the molecular formula C15H13N5S and a molecular weight of 295.37 g/mol. Its IUPAC name is 5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile
PubChem CID79611378
Molecular FormulaC15H13N5S
Molecular Weight295.37 g/mol
Exact Mass295.09
IUPAC Name5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile
SMILESCn1cnnc1-c1ccccc1NCc1cc(C#N)cs1
InChIInChI=1S/C15H13N5S/c1-20-10-18-19-15(20)13-4-2-3-5-14(13)17-8-12-6-11(7-16)9-21-12/h2-6,9-10,17H,8H2,1H3
InChIKeyDSLGCCHOECKJDV-UHFFFAOYSA-N
XLogP3.03
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile (CID 79611378) is 5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile is Cn1cnnc1-c1ccccc1NCc1cc(C#N)cs1.
What is the InChIKey of 5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile?
The InChIKey is DSLGCCHOECKJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5S/c1-20-10-18-19-15(20)13-4-2-3-5-14(13)17-8-12-6-11(7-16)9-21-12/h2-6,9-10,17H,8H2,1H3.
What are the key properties of 5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile?
5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile has a molecular weight of 295.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79611378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).