4-methyl-3-phenyl-5-(1H-1,2,4-triazol-5-yl)thiophene-2-carbonitrile

C14H10N4S — CID 1488380

IUPAC4-methyl-3-phenyl-5-(1H-1,2,4-triazol-5-yl)thiophene-2-carbonitrile
SMILESCc1c(-c2ncn[nH]2)sc(C#N)c1-c1ccccc1
InChIInChI=1S/C14H10N4S/c1-9-12(10-5-3-2-4-6-10)11(7-15)19-13(9)14-16-8-17-18-14/h2-6,8H,1H3,(H,16,17,18)
InChIKeyXJGJSLUJBKOBOQ-UHFFFAOYSA-N
MW266.33 g/mol
LogP3.38
Rot. Bonds2

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

4-methyl-3-phenyl-5-(1H-1,2,4-triazol-5-yl)thiophene-2-carbonitrile (PubChem CID 1488380) has the molecular formula C14H10N4S and a molecular weight of 266.33 g/mol. Its IUPAC name is 4-methyl-3-phenyl-5-(1H-1,2,4-triazol-5-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name4-methyl-3-phenyl-5-(1H-1,2,4-triazol-5-yl)thiophene-2-carbonitrile
PubChem CID1488380
Molecular FormulaC14H10N4S
Molecular Weight266.33 g/mol
Exact Mass266.06
IUPAC Name4-methyl-3-phenyl-5-(1H-1,2,4-triazol-5-yl)thiophene-2-carbonitrile
SMILESCc1c(-c2ncn[nH]2)sc(C#N)c1-c1ccccc1
InChIInChI=1S/C14H10N4S/c1-9-12(10-5-3-2-4-6-10)11(7-15)19-13(9)14-16-8-17-18-14/h2-6,8H,1H3,(H,16,17,18)
InChIKeyXJGJSLUJBKOBOQ-UHFFFAOYSA-N
XLogP3.38
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenyl-5-(1H-1,2,4-triazol-5-yl)thiophene-2-carbonitrile?
The IUPAC name of 4-methyl-3-phenyl-5-(1H-1,2,4-triazol-5-yl)thiophene-2-carbonitrile (CID 1488380) is 4-methyl-3-phenyl-5-(1H-1,2,4-triazol-5-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 4-methyl-3-phenyl-5-(1H-1,2,4-triazol-5-yl)thiophene-2-carbonitrile?
The canonical SMILES for 4-methyl-3-phenyl-5-(1H-1,2,4-triazol-5-yl)thiophene-2-carbonitrile is Cc1c(-c2ncn[nH]2)sc(C#N)c1-c1ccccc1.
What is the InChIKey of 4-methyl-3-phenyl-5-(1H-1,2,4-triazol-5-yl)thiophene-2-carbonitrile?
The InChIKey is XJGJSLUJBKOBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4S/c1-9-12(10-5-3-2-4-6-10)11(7-15)19-13(9)14-16-8-17-18-14/h2-6,8H,1H3,(H,16,17,18).
What are the key properties of 4-methyl-3-phenyl-5-(1H-1,2,4-triazol-5-yl)thiophene-2-carbonitrile?
4-methyl-3-phenyl-5-(1H-1,2,4-triazol-5-yl)thiophene-2-carbonitrile has a molecular weight of 266.33 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenyl-5-(1H-1,2,4-triazol-5-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 1488380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).