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

C18H10Cl2N6S — CID 46866255

IUPAC2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccnc(N)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H10Cl2N6S/c19-10-1-2-11(13(20)6-10)15-12(7-21)16(9-3-4-23-14(22)5-9)27-17(15)18-24-8-25-26-18/h1-6,8H,(H2,22,23)(H,24,25,26)
InChIKeyIKDUBBVMHZKAFD-UHFFFAOYSA-N
MW413.29 g/mol
LogP5.02
Rot. Bonds3

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

2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 46866255) has the molecular formula C18H10Cl2N6S and a molecular weight of 413.29 g/mol. Its IUPAC name is 2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID46866255
Molecular FormulaC18H10Cl2N6S
Molecular Weight413.29 g/mol
Exact Mass412.01
IUPAC Name2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESN#Cc1c(-c2ccnc(N)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H10Cl2N6S/c19-10-1-2-11(13(20)6-10)15-12(7-21)16(9-3-4-23-14(22)5-9)27-17(15)18-24-8-25-26-18/h1-6,8H,(H2,22,23)(H,24,25,26)
InChIKeyIKDUBBVMHZKAFD-UHFFFAOYSA-N
XLogP5.02
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.29
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 46866255) is 2-(2-amino-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-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is N#Cc1c(-c2ccnc(N)c2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is IKDUBBVMHZKAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2N6S/c19-10-1-2-11(13(20)6-10)15-12(7-21)16(9-3-4-23-14(22)5-9)27-17(15)18-24-8-25-26-18/h1-6,8H,(H2,22,23)(H,24,25,26).
What are the key properties of 2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 413.29 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-pyridinyl)-4-(2,4-dichlorophenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 46866255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).