4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile

C19H13IN6OS — CID 137086356

IUPAC4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nc(Cn3nnc4ccccc43)c(I)c(=O)[nH]2)cc1
InChIInChI=1S/C19H13IN6OS/c20-17-15(10-26-16-4-2-1-3-14(16)24-25-26)22-19(23-18(17)27)28-11-13-7-5-12(9-21)6-8-13/h1-8H,10-11H2,(H,22,23,27)
InChIKeyBJNNSQLZNZDIMA-UHFFFAOYSA-N
MW500.33 g/mol
LogP3.33
Rot. Bonds5

About 4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile

4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 137086356) has the molecular formula C19H13IN6OS and a molecular weight of 500.33 g/mol. Its IUPAC name is 4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
PubChem CID137086356
Molecular FormulaC19H13IN6OS
Molecular Weight500.33 g/mol
Exact Mass499.99
IUPAC Name4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nc(Cn3nnc4ccccc43)c(I)c(=O)[nH]2)cc1
InChIInChI=1S/C19H13IN6OS/c20-17-15(10-26-16-4-2-1-3-14(16)24-25-26)22-19(23-18(17)27)28-11-13-7-5-12(9-21)6-8-13/h1-8H,10-11H2,(H,22,23,27)
InChIKeyBJNNSQLZNZDIMA-UHFFFAOYSA-N
XLogP3.33
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile with MolForge

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Related Compounds

4-(benzotriazol-1-ylmethyl)-2-[2-(4-bromophenoxy)ethylsulfanyl]-5-chloro-1H-pyrimidin-6-one
CID 141462131
4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile
CID 135468747
4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 39158882
3-benzyl-5-[(4-fluorophenyl)methylsulfanyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135413834
4-(benzotriazol-1-ylmethyl)-N-(3-cyanophenyl)benzamide
CID 9083180
2-(benzotriazol-1-ylmethylsulfanyl)-4-methyl-1H-pyrimidin-6-one
CID 135590207
4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 7226509
2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807
4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 136685690
4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile
CID 47052775
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
2-(benzotriazol-1-yl)acetonitrile
CID 139073743

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile (CID 137086356) is 4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nc(Cn3nnc4ccccc43)c(I)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is BJNNSQLZNZDIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13IN6OS/c20-17-15(10-26-16-4-2-1-3-14(16)24-25-26)22-19(23-18(17)27)28-11-13-7-5-12(9-21)6-8-13/h1-8H,10-11H2,(H,22,23,27).
What are the key properties of 4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile?
4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 500.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzotriazol-1-ylmethyl)-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 137086356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).