5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine

C14H10BrClN4S — CID 31453206

IUPAC5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine
SMILESClc1ccc(CSc2n[nH]c(-c3ccccc3Br)n2)cn1
InChIInChI=1S/C14H10BrClN4S/c15-11-4-2-1-3-10(11)13-18-14(20-19-13)21-8-9-5-6-12(16)17-7-9/h1-7H,8H2,(H,18,19,20)
InChIKeyOOZDNBVUEKXJMQ-UHFFFAOYSA-N
MW381.69 g/mol
LogP4.57
Rot. Bonds4

About 5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine

5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine (PubChem CID 31453206) has the molecular formula C14H10BrClN4S and a molecular weight of 381.69 g/mol. Its IUPAC name is 5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine.

Molecular Properties

Compound Name5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine
PubChem CID31453206
Molecular FormulaC14H10BrClN4S
Molecular Weight381.69 g/mol
Exact Mass379.95
IUPAC Name5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine
SMILESClc1ccc(CSc2n[nH]c(-c3ccccc3Br)n2)cn1
InChIInChI=1S/C14H10BrClN4S/c15-11-4-2-1-3-10(11)13-18-14(20-19-13)21-8-9-5-6-12(16)17-7-9/h1-7H,8H2,(H,18,19,20)
InChIKeyOOZDNBVUEKXJMQ-UHFFFAOYSA-N
XLogP4.57
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.69
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine?
The IUPAC name of 5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine (CID 31453206) is 5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine.
What is the SMILES notation for 5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine?
The canonical SMILES for 5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine is Clc1ccc(CSc2n[nH]c(-c3ccccc3Br)n2)cn1.
What is the InChIKey of 5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine?
The InChIKey is OOZDNBVUEKXJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN4S/c15-11-4-2-1-3-10(11)13-18-14(20-19-13)21-8-9-5-6-12(16)17-7-9/h1-7H,8H2,(H,18,19,20).
What are the key properties of 5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine?
5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine has a molecular weight of 381.69 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-chloropyridine is sourced from PubChem (CID 31453206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).