4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile

C22H21N3O2S — CID 42936909

IUPAC4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2ncc(-c3ccccc3)n2C2CC2)cc1
InChIInChI=1S/C22H21N3O2S/c23-12-16-6-10-20(11-7-16)27-14-19(26)15-28-22-24-13-21(25(22)18-8-9-18)17-4-2-1-3-5-17/h1-7,10-11,13,18-19,26H,8-9,14-15H2
InChIKeyTXROWRHYMQQJII-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.29
Rot. Bonds8

About 4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile

4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile (PubChem CID 42936909) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile
PubChem CID42936909
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CSc2ncc(-c3ccccc3)n2C2CC2)cc1
InChIInChI=1S/C22H21N3O2S/c23-12-16-6-10-20(11-7-16)27-14-19(26)15-28-22-24-13-21(25(22)18-8-9-18)17-4-2-1-3-5-17/h1-7,10-11,13,18-19,26H,8-9,14-15H2
InChIKeyTXROWRHYMQQJII-UHFFFAOYSA-N
XLogP4.29
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 94184578
4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile
CID 46544294
1-(4-chlorophenoxy)-3-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 75858586
3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 18149523
4-[2-hydroxy-3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 43018961
4-[3-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410154
2-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 30293162
(2R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 52503254
4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 17448914
4-[3-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]benzonitrile
CID 55410288
(2R)-1-(4-bromophenoxy)-3-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 41250612
(2S)-1-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 40661866

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile (CID 42936909) is 4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)CSc2ncc(-c3ccccc3)n2C2CC2)cc1.
What is the InChIKey of 4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile?
The InChIKey is TXROWRHYMQQJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c23-12-16-6-10-20(11-7-16)27-14-19(26)15-28-22-24-13-21(25(22)18-8-9-18)17-4-2-1-3-5-17/h1-7,10-11,13,18-19,26H,8-9,14-15H2.
What are the key properties of 4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile?
4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile has a molecular weight of 391.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 42936909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).