4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine

C19H19ClN6S — CID 22130354

IUPAC4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine
SMILESCC(C)c1c(Sc2cccc(Cl)c2)nc(CN=[N+]=[N-])n1Cc1ccncc1
InChIInChI=1S/C19H19ClN6S/c1-13(2)18-19(27-16-5-3-4-15(20)10-16)24-17(11-23-25-21)26(18)12-14-6-8-22-9-7-14/h3-10,13H,11-12H2,1-2H3
InChIKeyTXJWCLHJOVGQAF-UHFFFAOYSA-N
MW398.92 g/mol
LogP6.06
Rot. Bonds7

About 4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine

4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine (PubChem CID 22130354) has the molecular formula C19H19ClN6S and a molecular weight of 398.92 g/mol. Its IUPAC name is 4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine
PubChem CID22130354
Molecular FormulaC19H19ClN6S
Molecular Weight398.92 g/mol
Exact Mass398.11
IUPAC Name4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine
SMILESCC(C)c1c(Sc2cccc(Cl)c2)nc(CN=[N+]=[N-])n1Cc1ccncc1
InChIInChI=1S/C19H19ClN6S/c1-13(2)18-19(27-16-5-3-4-15(20)10-16)24-17(11-23-25-21)26(18)12-14-6-8-22-9-7-14/h3-10,13H,11-12H2,1-2H3
InChIKeyTXJWCLHJOVGQAF-UHFFFAOYSA-N
XLogP6.06
TPSA79.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole
CID 140978471
2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
CID 140978488
2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole
CID 22130113
4-[[5-(3-chlorophenyl)sulfanyl-2-methyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine;methanamine
CID 22130214
2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole
CID 140978473
(NE)-N-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methylidene]hydroxylamine
CID 135619606
3-[2-(hydroxymethyl)-5-propan-2-yl-3-(pyridin-4-ylmethyl)imidazol-4-yl]sulfanylphenol
CID 59853453
3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
CID 22130047
2-[[5-(3-chlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-3-ylmethyl)imidazol-2-yl]methoxy]ethyl carbamate
CID 22130388
1-[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]propan-1-ol
CID 139800147
5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrol-3-ol
CID 174460121
2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole
CID 22130341

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine?
The IUPAC name of 4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine (CID 22130354) is 4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine.
What is the SMILES notation for 4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine?
The canonical SMILES for 4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine is CC(C)c1c(Sc2cccc(Cl)c2)nc(CN=[N+]=[N-])n1Cc1ccncc1.
What is the InChIKey of 4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine?
The InChIKey is TXJWCLHJOVGQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6S/c1-13(2)18-19(27-16-5-3-4-15(20)10-16)24-17(11-23-25-21)26(18)12-14-6-8-22-9-7-14/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine?
4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine has a molecular weight of 398.92 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azidomethyl)-4-(3-chlorophenyl)sulfanyl-5-propan-2-ylimidazol-1-yl]methyl]pyridine is sourced from PubChem (CID 22130354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).