5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile

C20H12ClN5S — CID 66986346

IUPAC5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2[nH]c(-c3ccccn3)nc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H12ClN5S/c21-14-5-8-16(9-6-14)27-20-18(13-4-7-15(11-22)24-12-13)25-19(26-20)17-3-1-2-10-23-17/h1-10,12H,(H,25,26)
InChIKeyKNMZWKKIAKVOIK-UHFFFAOYSA-N
MW389.87 g/mol
LogP5.21
Rot. Bonds4

About 5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile

5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile (PubChem CID 66986346) has the molecular formula C20H12ClN5S and a molecular weight of 389.87 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile
PubChem CID66986346
Molecular FormulaC20H12ClN5S
Molecular Weight389.87 g/mol
Exact Mass389.05
IUPAC Name5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2[nH]c(-c3ccccn3)nc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H12ClN5S/c21-14-5-8-16(9-6-14)27-20-18(13-4-7-15(11-22)24-12-13)25-19(26-20)17-3-1-2-10-23-17/h1-10,12H,(H,25,26)
InChIKeyKNMZWKKIAKVOIK-UHFFFAOYSA-N
XLogP5.21
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.87
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile (CID 66986346) is 5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile is N#Cc1ccc(-c2[nH]c(-c3ccccn3)nc2Sc2ccc(Cl)cc2)cn1.
What is the InChIKey of 5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile?
The InChIKey is KNMZWKKIAKVOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5S/c21-14-5-8-16(9-6-14)27-20-18(13-4-7-15(11-22)24-12-13)25-19(26-20)17-3-1-2-10-23-17/h1-10,12H,(H,25,26).
What are the key properties of 5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile?
5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile has a molecular weight of 389.87 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)sulfanyl-2-pyridin-2-yl-1H-imidazol-5-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 66986346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).