3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol

C16H17ClN6OS — CID 154843583

IUPAC3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol
SMILESOC1(Cc2cn(Cc3ccc(Cl)cc3-n3cncn3)nn2)CCSC1
InChIInChI=1S/C16H17ClN6OS/c17-13-2-1-12(15(5-13)23-11-18-10-19-23)7-22-8-14(20-21-22)6-16(24)3-4-25-9-16/h1-2,5,8,10-11,24H,3-4,6-7,9H2
InChIKeyNKDYJPDIWVEFMM-UHFFFAOYSA-N
MW376.87 g/mol
LogP1.97
Rot. Bonds5

About 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol

3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol (PubChem CID 154843583) has the molecular formula C16H17ClN6OS and a molecular weight of 376.87 g/mol. Its IUPAC name is 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol
PubChem CID154843583
Molecular FormulaC16H17ClN6OS
Molecular Weight376.87 g/mol
Exact Mass376.09
IUPAC Name3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol
SMILESOC1(Cc2cn(Cc3ccc(Cl)cc3-n3cncn3)nn2)CCSC1
InChIInChI=1S/C16H17ClN6OS/c17-13-2-1-12(15(5-13)23-11-18-10-19-23)7-22-8-14(20-21-22)6-16(24)3-4-25-9-16/h1-2,5,8,10-11,24H,3-4,6-7,9H2
InChIKeyNKDYJPDIWVEFMM-UHFFFAOYSA-N
XLogP1.97
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol?
The IUPAC name of 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol (CID 154843583) is 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol.
What is the SMILES notation for 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol?
The canonical SMILES for 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol is OC1(Cc2cn(Cc3ccc(Cl)cc3-n3cncn3)nn2)CCSC1.
What is the InChIKey of 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol?
The InChIKey is NKDYJPDIWVEFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6OS/c17-13-2-1-12(15(5-13)23-11-18-10-19-23)7-22-8-14(20-21-22)6-16(24)3-4-25-9-16/h1-2,5,8,10-11,24H,3-4,6-7,9H2.
What are the key properties of 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol?
3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol has a molecular weight of 376.87 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]triazol-4-yl]methyl]thiolan-3-ol is sourced from PubChem (CID 154843583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).