2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole

C14H15Cl2N5S — CID 140978471

IUPAC2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole
SMILESCC(C)c1c(Sc2cc(Cl)cc(Cl)c2)nc(CN=[N+]=[N-])n1C
InChIInChI=1S/C14H15Cl2N5S/c1-8(2)13-14(19-12(21(13)3)7-18-20-17)22-11-5-9(15)4-10(16)6-11/h4-6,8H,7H2,1-3H3
InChIKeyPQRKYLIACKSGKV-UHFFFAOYSA-N
MW356.28 g/mol
LogP5.81
Rot. Bonds5

About 2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole

2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole (PubChem CID 140978471) has the molecular formula C14H15Cl2N5S and a molecular weight of 356.28 g/mol. Its IUPAC name is 2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole.

Molecular Properties

Compound Name2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole
PubChem CID140978471
Molecular FormulaC14H15Cl2N5S
Molecular Weight356.28 g/mol
Exact Mass355.04
IUPAC Name2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole
SMILESCC(C)c1c(Sc2cc(Cl)cc(Cl)c2)nc(CN=[N+]=[N-])n1C
InChIInChI=1S/C14H15Cl2N5S/c1-8(2)13-14(19-12(21(13)3)7-18-20-17)22-11-5-9(15)4-10(16)6-11/h4-6,8H,7H2,1-3H3
InChIKeyPQRKYLIACKSGKV-UHFFFAOYSA-N
XLogP5.81
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.28
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole?
The IUPAC name of 2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole (CID 140978471) is 2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole.
What is the SMILES notation for 2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole?
The canonical SMILES for 2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole is CC(C)c1c(Sc2cc(Cl)cc(Cl)c2)nc(CN=[N+]=[N-])n1C.
What is the InChIKey of 2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole?
The InChIKey is PQRKYLIACKSGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5S/c1-8(2)13-14(19-12(21(13)3)7-18-20-17)22-11-5-9(15)4-10(16)6-11/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole?
2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole has a molecular weight of 356.28 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-4-(3,5-dichlorophenyl)sulfanyl-1-methyl-5-propan-2-ylimidazole is sourced from PubChem (CID 140978471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).