2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile

C15H10ClN5S — CID 54382447

IUPAC2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc(-c2ccc(Cl)cc2)c(-c2ccncn2)[nH]1
InChIInChI=1S/C15H10ClN5S/c16-11-3-1-10(2-4-11)13-14(12-5-7-18-9-19-12)21-15(20-13)22-8-6-17/h1-5,7,9H,8H2,(H,20,21)
InChIKeyVAWIRZBRRZQBMI-UHFFFAOYSA-N
MW327.80 g/mol
LogP3.80
Rot. Bonds4

About 2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile

2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile (PubChem CID 54382447) has the molecular formula C15H10ClN5S and a molecular weight of 327.80 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile
PubChem CID54382447
Molecular FormulaC15H10ClN5S
Molecular Weight327.80 g/mol
Exact Mass327.03
IUPAC Name2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile
SMILESN#CCSc1nc(-c2ccc(Cl)cc2)c(-c2ccncn2)[nH]1
InChIInChI=1S/C15H10ClN5S/c16-11-3-1-10(2-4-11)13-14(12-5-7-18-9-19-12)21-15(20-13)22-8-6-17/h1-5,7,9H,8H2,(H,20,21)
InChIKeyVAWIRZBRRZQBMI-UHFFFAOYSA-N
XLogP3.80
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile (CID 54382447) is 2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile is N#CCSc1nc(-c2ccc(Cl)cc2)c(-c2ccncn2)[nH]1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile?
The InChIKey is VAWIRZBRRZQBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5S/c16-11-3-1-10(2-4-11)13-14(12-5-7-18-9-19-12)21-15(20-13)22-8-6-17/h1-5,7,9H,8H2,(H,20,21).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile?
2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile has a molecular weight of 327.80 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-pyrimidin-4-yl-1H-imidazol-2-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 54382447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).