4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

C19H12Cl2N6S — CID 46866256

IUPAC4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESCNc1cc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1
InChIInChI=1S/C19H12Cl2N6S/c1-23-15-6-10(4-5-24-15)17-13(8-22)16(12-3-2-11(20)7-14(12)21)18(28-17)19-25-9-26-27-19/h2-7,9H,1H3,(H,23,24)(H,25,26,27)
InChIKeyLXEOJTOHFOQOBG-UHFFFAOYSA-N
MW427.32 g/mol
LogP5.48
Rot. Bonds4

About 4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 46866256) has the molecular formula C19H12Cl2N6S and a molecular weight of 427.32 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID46866256
Molecular FormulaC19H12Cl2N6S
Molecular Weight427.32 g/mol
Exact Mass426.02
IUPAC Name4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESCNc1cc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1
InChIInChI=1S/C19H12Cl2N6S/c1-23-15-6-10(4-5-24-15)17-13(8-22)16(12-3-2-11(20)7-14(12)21)18(28-17)19-25-9-26-27-19/h2-7,9H,1H3,(H,23,24)(H,25,26,27)
InChIKeyLXEOJTOHFOQOBG-UHFFFAOYSA-N
XLogP5.48
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 46866256) is 4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is CNc1cc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)ccn1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is LXEOJTOHFOQOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N6S/c1-23-15-6-10(4-5-24-15)17-13(8-22)16(12-3-2-11(20)7-14(12)21)18(28-17)19-25-9-26-27-19/h2-7,9H,1H3,(H,23,24)(H,25,26,27).
What are the key properties of 4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 427.32 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-[2-(methylamino)-4-pyridinyl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 46866256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).