4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile

C14H10N4OS — CID 155935486

IUPAC4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc([C@H](O)c3cccs3)nn2)cc1
InChIInChI=1S/C14H10N4OS/c15-8-10-3-5-11(6-4-10)18-9-12(16-17-18)14(19)13-2-1-7-20-13/h1-7,9,14,19H/t14-/m0/s1
InChIKeyRBXSSOPFMOVSFU-AWEZNQCLSA-N
MW282.33 g/mol
LogP2.28
Rot. Bonds3

About 4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile

4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile (PubChem CID 155935486) has the molecular formula C14H10N4OS and a molecular weight of 282.33 g/mol. Its IUPAC name is 4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile
PubChem CID155935486
Molecular FormulaC14H10N4OS
Molecular Weight282.33 g/mol
Exact Mass282.06
IUPAC Name4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc([C@H](O)c3cccs3)nn2)cc1
InChIInChI=1S/C14H10N4OS/c15-8-10-3-5-11(6-4-10)18-9-12(16-17-18)14(19)13-2-1-7-20-13/h1-7,9,14,19H/t14-/m0/s1
InChIKeyRBXSSOPFMOVSFU-AWEZNQCLSA-N
XLogP2.28
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile with MolForge

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Related Compounds

(1-{1-[(3-methyl-2-thienyl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)(phenyl)methanol
CID 45222910
4-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]benzonitrile
CID 155935300
phenyl{1-[1-(3-thienylmethyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanol
CID 45225481
[2-(4-Thiophen-3-yltriazol-1-yl)phenyl]methanol
CID 175169456
[2-(4-Thiophen-2-yltriazol-1-yl)phenyl]methanol
CID 175169521
(S)-[1-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]-phenylmethanol
CID 31074696
(R)-[1-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]-phenylmethanol
CID 31074699
1-[1-(1-Benzothiophen-5-yl)triazol-4-yl]ethanol
CID 81443891
[1-(4-Ethylphenyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
CID 82198419
[1-(4-Methylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol
CID 82199114
[1-(4-Methylphenyl)-5-(thiophen-2-ylmethyl)triazol-4-yl]methanol
CID 82199144
(2-Methylthiophen-3-yl)-(1-phenylpyrazol-3-yl)methanol
CID 102842565

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile (CID 155935486) is 4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile is N#Cc1ccc(-n2cc([C@H](O)c3cccs3)nn2)cc1.
What is the InChIKey of 4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile?
The InChIKey is RBXSSOPFMOVSFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H10N4OS/c15-8-10-3-5-11(6-4-10)18-9-12(16-17-18)14(19)13-2-1-7-20-13/h1-7,9,14,19H/t14-/m0/s1.
What are the key properties of 4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile?
4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile has a molecular weight of 282.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(S)-hydroxy(thiophen-2-yl)methyl]triazol-1-yl]benzonitrile is sourced from PubChem (CID 155935486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).