4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine

C16H11ClN4S — CID 72895876

IUPAC4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine
SMILESClc1c(-c2cn(Cc3ccncc3)nn2)sc2ccccc12
InChIInChI=1S/C16H11ClN4S/c17-15-12-3-1-2-4-14(12)22-16(15)13-10-21(20-19-13)9-11-5-7-18-8-6-11/h1-8,10H,9H2
InChIKeyHYPMYSJZWLZULZ-UHFFFAOYSA-N
MW326.81 g/mol
LogP4.26
Rot. Bonds3

About 4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine

4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine (PubChem CID 72895876) has the molecular formula C16H11ClN4S and a molecular weight of 326.81 g/mol. Its IUPAC name is 4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine
PubChem CID72895876
Molecular FormulaC16H11ClN4S
Molecular Weight326.81 g/mol
Exact Mass326.04
IUPAC Name4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine
SMILESClc1c(-c2cn(Cc3ccncc3)nn2)sc2ccccc12
InChIInChI=1S/C16H11ClN4S/c17-15-12-3-1-2-4-14(12)22-16(15)13-10-21(20-19-13)9-11-5-7-18-8-6-11/h1-8,10H,9H2
InChIKeyHYPMYSJZWLZULZ-UHFFFAOYSA-N
XLogP4.26
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(5-Chlorothiophen-2-yl)indolizino[3,2-c]quinoline
CID 118970860
(-)-(R)-2-(3-(1-(3-chloropyridin-2-yl)ethyl)benzo[b]thiophen-2-yl)-N,N-dimethylethanamine
CID 46884153
4-(2-Chloro-4-fluoro-phenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole
CID 57414915
4-(2-Chloro-3,5-difluoro-phenyl)-1-(1-dibenzothiophen-2-ylethyl)triazole
CID 57415025
1-[2-[4-(2-Chloro-4-fluoro-phenyl)triazol-1-yl]-2-dibenzothiophen-2-yl-ethyl]piperidine
CID 127048166
1-[4-(1-Benzothiophen-2-yl)phenyl]-4-phenyltriazole
CID 145961556
4-Methyl-5-[(4-thiophen-3-yltriazol-1-yl)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene
CID 145971889
5-Chloro-2-thiophen-2-yl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-7,8-dihydroquinoline
CID 155511289
5-Chloro-6-[[4-(4-fluorophenyl)triazol-1-yl]methyl]-2-thiophen-2-yl-7,8-dihydroquinoline
CID 155513593
6-[1-[(4-Bromophenyl)methyl]triazol-4-yl]-5-chloro-2-thiophen-2-yl-7,8-dihydroquinoline
CID 155519570
5-Chloro-6-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
CID 155522590
5-Chloro-6-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-2-thiophen-2-yl-7,8-dihydroquinoline
CID 155530020

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine?
The IUPAC name of 4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine (CID 72895876) is 4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine.
What is the SMILES notation for 4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine?
The canonical SMILES for 4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine is Clc1c(-c2cn(Cc3ccncc3)nn2)sc2ccccc12.
What is the InChIKey of 4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine?
The InChIKey is HYPMYSJZWLZULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4S/c17-15-12-3-1-2-4-14(12)22-16(15)13-10-21(20-19-13)9-11-5-7-18-8-6-11/h1-8,10H,9H2.
What are the key properties of 4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine?
4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine has a molecular weight of 326.81 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-1-benzothiophen-2-yl)triazol-1-yl]methyl]pyridine is sourced from PubChem (CID 72895876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).