[1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol

C13H17ClN4OS — CID 31125942

IUPAC[1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol
SMILESOCc1cn(C2CCN(Cc3ccc(Cl)s3)CC2)nn1
InChIInChI=1S/C13H17ClN4OS/c14-13-2-1-12(20-13)8-17-5-3-11(4-6-17)18-7-10(9-19)15-16-18/h1-2,7,11,19H,3-6,8-9H2
InChIKeyPOUQEVSBGNDEDB-UHFFFAOYSA-N
MW312.83 g/mol
LogP2.32
Rot. Bonds4

About [1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol

[1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol (PubChem CID 31125942) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is [1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol
PubChem CID31125942
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name[1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol
SMILESOCc1cn(C2CCN(Cc3ccc(Cl)s3)CC2)nn1
InChIInChI=1S/C13H17ClN4OS/c14-13-2-1-12(20-13)8-17-5-3-11(4-6-17)18-7-10(9-19)15-16-18/h1-2,7,11,19H,3-6,8-9H2
InChIKeyPOUQEVSBGNDEDB-UHFFFAOYSA-N
XLogP2.32
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol?
The IUPAC name of [1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol (CID 31125942) is [1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol?
The canonical SMILES for [1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol is OCc1cn(C2CCN(Cc3ccc(Cl)s3)CC2)nn1.
What is the InChIKey of [1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol?
The InChIKey is POUQEVSBGNDEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c14-13-2-1-12(20-13)8-17-5-3-11(4-6-17)18-7-10(9-19)15-16-18/h1-2,7,11,19H,3-6,8-9H2.
What are the key properties of [1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol?
[1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol has a molecular weight of 312.83 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol is sourced from PubChem (CID 31125942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).