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

C20H15Cl2N7OS — CID 46866476

IUPAC4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESCOCCNc1nccc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)n1
InChIInChI=1S/C20H15Cl2N7OS/c1-30-7-6-25-20-24-5-4-15(28-20)17-13(9-23)16(12-3-2-11(21)8-14(12)22)18(31-17)19-26-10-27-29-19/h2-5,8,10H,6-7H2,1H3,(H,24,25,28)(H,26,27,29)
InChIKeyZOBRYFSHNWJJJL-UHFFFAOYSA-N
MW472.36 g/mol
LogP4.89
Rot. Bonds7

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

4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (PubChem CID 46866476) has the molecular formula C20H15Cl2N7OS and a molecular weight of 472.36 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
PubChem CID46866476
Molecular FormulaC20H15Cl2N7OS
Molecular Weight472.36 g/mol
Exact Mass471.04
IUPAC Name4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
SMILESCOCCNc1nccc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)n1
InChIInChI=1S/C20H15Cl2N7OS/c1-30-7-6-25-20-24-5-4-15(28-20)17-13(9-23)16(12-3-2-11(21)8-14(12)22)18(31-17)19-26-10-27-29-19/h2-5,8,10H,6-7H2,1H3,(H,24,25,28)(H,26,27,29)
InChIKeyZOBRYFSHNWJJJL-UHFFFAOYSA-N
XLogP4.89
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,4-dichlorophenyl)-2-(2,2-dimethylmorpholin-4-yl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
CID 44554569
4-(2,4-dichlorophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
CID 44554904
4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 58094780
1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-pyrazol-5-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea
CID 70804263
5-[6-(2,5-dichlorophenyl)-2-(2-methoxyethylamino)pyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
CID 58688455
4-N-[(4-chlorophenyl)methyl]-2-N-(2-methoxyethyl)pyrimidine-2,4-diamine
CID 112885863
2-(2-amino-4-pyridinyl)-4-(2-iodo-4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile
CID 70804252
N-(5-chloro-2-methylphenyl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299710
1-[4-[3-cyano-4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)thiophen-2-yl]-2-pyridinyl]-3-methylurea
CID 90329225
4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 58641651
[3,5-dichloro-4-[4-(3-chlorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]phenyl]methanol
CID 10323870
N-[4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-pyridinyl]pyridine-3-carboxamide
CID 59529641

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile (CID 46866476) is 4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is COCCNc1nccc(-c2sc(-c3ncn[nH]3)c(-c3ccc(Cl)cc3Cl)c2C#N)n1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
The InChIKey is ZOBRYFSHNWJJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N7OS/c1-30-7-6-25-20-24-5-4-15(28-20)17-13(9-23)16(12-3-2-11(21)8-14(12)22)18(31-17)19-26-10-27-29-19/h2-5,8,10H,6-7H2,1H3,(H,24,25,28)(H,26,27,29).
What are the key properties of 4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile?
4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile has a molecular weight of 472.36 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-2-[2-(2-methoxyethylamino)pyrimidin-4-yl]-5-(1H-1,2,4-triazol-5-yl)thiophene-3-carbonitrile is sourced from PubChem (CID 46866476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).