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

C14H12N6S — CID 115743847

IUPAC5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile
SMILESCc1cc(NCc2ccc(C#N)s2)ccc1-n1cnnn1
InChIInChI=1S/C14H12N6S/c1-10-6-11(2-5-14(10)20-9-17-18-19-20)16-8-13-4-3-12(7-15)21-13/h2-6,9,16H,8H2,1H3
InChIKeyYTDCXDZWZLUACA-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.52
Rot. Bonds4

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

5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile (PubChem CID 115743847) has the molecular formula C14H12N6S and a molecular weight of 296.36 g/mol. Its IUPAC name is 5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile
PubChem CID115743847
Molecular FormulaC14H12N6S
Molecular Weight296.36 g/mol
Exact Mass296.08
IUPAC Name5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile
SMILESCc1cc(NCc2ccc(C#N)s2)ccc1-n1cnnn1
InChIInChI=1S/C14H12N6S/c1-10-6-11(2-5-14(10)20-9-17-18-19-20)16-8-13-4-3-12(7-15)21-13/h2-6,9,16H,8H2,1H3
InChIKeyYTDCXDZWZLUACA-UHFFFAOYSA-N
XLogP2.52
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-3-methyl-4-(tetrazol-1-yl)aniline
CID 43732922
3-methyl-4-(tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63655002
3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-(tetrazol-1-yl)aniline
CID 104756623
3-methyl-N-[(1-methyltriazol-4-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 62756138
3-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 62743208
3-methyl-N-[(3-methyloxetan-3-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 107235182
2-methyl-7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55894578
N-heptyl-3-methyl-4-(tetrazol-1-yl)aniline
CID 43732890
N-[3-methyl-4-(tetrazol-1-yl)phenyl]formamide
CID 64992502
4-methyl-3-(tetrazol-1-yl)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62758879
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-[3-methyl-4-(tetrazol-1-yl)anilino]acetamide
CID 95285313
3-methyl-N-(2-phenylethyl)-4-(tetrazol-1-yl)aniline
CID 43732867

Frequently Asked Questions

What is the IUPAC name of 5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile (CID 115743847) is 5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile is Cc1cc(NCc2ccc(C#N)s2)ccc1-n1cnnn1.
What is the InChIKey of 5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile?
The InChIKey is YTDCXDZWZLUACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6S/c1-10-6-11(2-5-14(10)20-9-17-18-19-20)16-8-13-4-3-12(7-15)21-13/h2-6,9,16H,8H2,1H3.
What are the key properties of 5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile?
5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile has a molecular weight of 296.36 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 115743847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).