4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile

C21H14Cl2N6S — CID 118733319

IUPAC4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)nc(SCc2cn(Cc3ccccc3Cl)nn2)nc1-c1ccccc1
InChIInChI=1S/C21H14Cl2N6S/c22-18-9-5-4-8-15(18)11-29-12-16(27-28-29)13-30-21-25-19(14-6-2-1-3-7-14)17(10-24)20(23)26-21/h1-9,12H,11,13H2
InChIKeyHVLBFKQVFBYTIK-UHFFFAOYSA-N
MW453.36 g/mol
LogP5.25
Rot. Bonds6

About 4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile

4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile (PubChem CID 118733319) has the molecular formula C21H14Cl2N6S and a molecular weight of 453.36 g/mol. Its IUPAC name is 4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
PubChem CID118733319
Molecular FormulaC21H14Cl2N6S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Name4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)nc(SCc2cn(Cc3ccccc3Cl)nn2)nc1-c1ccccc1
InChIInChI=1S/C21H14Cl2N6S/c22-18-9-5-4-8-15(18)11-29-12-16(27-28-29)13-30-21-25-19(14-6-2-1-3-7-14)17(10-24)20(23)26-21/h1-9,12H,11,13H2
InChIKeyHVLBFKQVFBYTIK-UHFFFAOYSA-N
XLogP5.25
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile (CID 118733319) is 4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile is N#Cc1c(Cl)nc(SCc2cn(Cc3ccccc3Cl)nn2)nc1-c1ccccc1.
What is the InChIKey of 4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is HVLBFKQVFBYTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N6S/c22-18-9-5-4-8-15(18)11-29-12-16(27-28-29)13-30-21-25-19(14-6-2-1-3-7-14)17(10-24)20(23)26-21/h1-9,12H,11,13H2.
What are the key properties of 4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile?
4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 453.36 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 118733319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).