(2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

C22H25N5O2S2 — CID 92786947

IUPAC(2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)CSc2nnc(COc3ccccc3)n2CCC(C)C)n1
InChIInChI=1S/C22H25N5O2S2/c1-15(2)9-10-27-20(12-29-17-7-5-4-6-8-17)25-26-22(27)31-14-19(28)18(11-23)21-24-16(3)13-30-21/h4-8,13,15,18H,9-10,12,14H2,1-3H3/t18-/m0/s1
InChIKeyGWVFXBVQDSMMRB-SFHVURJKSA-N
MW455.61 g/mol
LogP4.64
Rot. Bonds11

About (2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile

(2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (PubChem CID 92786947) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is (2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
PubChem CID92786947
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name(2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
SMILESCc1csc([C@@H](C#N)C(=O)CSc2nnc(COc3ccccc3)n2CCC(C)C)n1
InChIInChI=1S/C22H25N5O2S2/c1-15(2)9-10-27-20(12-29-17-7-5-4-6-8-17)25-26-22(27)31-14-19(28)18(11-23)21-24-16(3)13-30-21/h4-8,13,15,18H,9-10,12,14H2,1-3H3/t18-/m0/s1
InChIKeyGWVFXBVQDSMMRB-SFHVURJKSA-N
XLogP4.64
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile with MolForge

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Related Compounds

(2R)-4-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 98291593
(2S)-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8953845
(2R)-4-[3-(7-methyloctyl)-4-oxoquinazolin-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41082508
3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole
CID 52727884
(2R)-4-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41082353
(2R)-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 8950549
N-cycloheptyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30390650
(2S)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 41082511
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanyl-3-oxobutanenitrile
CID 8935687
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CID 9064566
3-(N-[2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]anilino)propanamide
CID 55448559
2-methyl-7-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482483

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of (2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile (CID 92786947) is (2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for (2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for (2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is Cc1csc([C@@H](C#N)C(=O)CSc2nnc(COc3ccccc3)n2CCC(C)C)n1.
What is the InChIKey of (2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
The InChIKey is GWVFXBVQDSMMRB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-15(2)9-10-27-20(12-29-17-7-5-4-6-8-17)25-26-22(27)31-14-19(28)18(11-23)21-24-16(3)13-30-21/h4-8,13,15,18H,9-10,12,14H2,1-3H3/t18-/m0/s1.
What are the key properties of (2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile?
(2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile has a molecular weight of 455.61 g/mol, XLogP of 4.64, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 92786947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).