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

C19H13IN6S — CID 70804252

IUPAC2-(2-amino-4-pyridinyl)-4-(2-iodo-4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESCc1ccc(-c2c(-c3ncn[nH]3)sc(-c3ccnc(N)c3)c2C#N)c(I)c1
InChIInChI=1S/C19H13IN6S/c1-10-2-3-12(14(20)6-10)16-13(8-21)17(11-4-5-23-15(22)7-11)27-18(16)19-24-9-25-26-19/h2-7,9H,1H3,(H2,22,23)(H,24,25,26)
InChIKeyABLIGFNMJHPOMC-UHFFFAOYSA-N
MW484.33 g/mol
LogP4.63
Rot. Bonds3

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

2-(2-amino-4-pyridinyl)-4-(2-iodo-4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 70804252) has the molecular formula C19H13IN6S and a molecular weight of 484.33 g/mol. Its IUPAC name is 2-(2-amino-4-pyridinyl)-4-(2-iodo-4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-(2-amino-4-pyridinyl)-4-(2-iodo-4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID70804252
Molecular FormulaC19H13IN6S
Molecular Weight484.33 g/mol
Exact Mass484.00
IUPAC Name2-(2-amino-4-pyridinyl)-4-(2-iodo-4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESCc1ccc(-c2c(-c3ncn[nH]3)sc(-c3ccnc(N)c3)c2C#N)c(I)c1
InChIInChI=1S/C19H13IN6S/c1-10-2-3-12(14(20)6-10)16-13(8-21)17(11-4-5-23-15(22)7-11)27-18(16)19-24-9-25-26-19/h2-7,9H,1H3,(H2,22,23)(H,24,25,26)
InChIKeyABLIGFNMJHPOMC-UHFFFAOYSA-N
XLogP4.63
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-pyridinyl)-4-(2-iodo-4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 2-(2-amino-4-pyridinyl)-4-(2-iodo-4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 70804252) is 2-(2-amino-4-pyridinyl)-4-(2-iodo-4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 2-(2-amino-4-pyridinyl)-4-(2-iodo-4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 2-(2-amino-4-pyridinyl)-4-(2-iodo-4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is Cc1ccc(-c2c(-c3ncn[nH]3)sc(-c3ccnc(N)c3)c2C#N)c(I)c1.
What is the InChIKey of 2-(2-amino-4-pyridinyl)-4-(2-iodo-4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is ABLIGFNMJHPOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13IN6S/c1-10-2-3-12(14(20)6-10)16-13(8-21)17(11-4-5-23-15(22)7-11)27-18(16)19-24-9-25-26-19/h2-7,9H,1H3,(H2,22,23)(H,24,25,26).
What are the key properties of 2-(2-amino-4-pyridinyl)-4-(2-iodo-4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
2-(2-amino-4-pyridinyl)-4-(2-iodo-4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 484.33 g/mol, XLogP of 4.63, 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-iodo-4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 70804252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).