2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

C18H9Cl2FN6S — CID 46866576

IUPAC2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2cc(N)nc(F)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H9Cl2FN6S/c19-9-1-2-10(12(20)5-9)15-11(6-22)16(8-3-13(21)26-14(23)4-8)28-17(15)18-24-7-25-27-18/h1-5,7H,(H2,23,26)(H,24,25,27)
InChIKeySLAPCRMAKXJXKT-UHFFFAOYSA-N
MW431.28 g/mol
LogP5.16
Rot. Bonds3

About 2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile

2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 46866576) has the molecular formula C18H9Cl2FN6S and a molecular weight of 431.28 g/mol. Its IUPAC name is 2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID46866576
Molecular FormulaC18H9Cl2FN6S
Molecular Weight431.28 g/mol
Exact Mass430.00
IUPAC Name2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2cc(N)nc(F)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H9Cl2FN6S/c19-9-1-2-10(12(20)5-9)15-11(6-22)16(8-3-13(21)26-14(23)4-8)28-17(15)18-24-7-25-27-18/h1-5,7H,(H2,23,26)(H,24,25,27)
InChIKeySLAPCRMAKXJXKT-UHFFFAOYSA-N
XLogP5.16
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.28
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 46866576) is 2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is N#Cc1c(-c2cc(N)nc(F)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is SLAPCRMAKXJXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2FN6S/c19-9-1-2-10(12(20)5-9)15-11(6-22)16(8-3-13(21)26-14(23)4-8)28-17(15)18-24-7-25-27-18/h1-5,7H,(H2,23,26)(H,24,25,27).
What are the key properties of 2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 431.28 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-fluoro-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 46866576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).