3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile

C22H27N7OS — CID 35219918

IUPAC3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nnc(N3CCOCC3)n2CC(C)C)c1C#N
InChIInChI=1S/C22H27N7OS/c1-16(2)14-28-21(27-9-11-30-12-10-27)24-25-22(28)31-15-20-19(13-23)17(3)26-29(20)18-7-5-4-6-8-18/h4-8,16H,9-12,14-15H2,1-3H3
InChIKeyHGILPGWWPXONRW-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.43
Rot. Bonds7

About 3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile

3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 35219918) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID35219918
Molecular FormulaC22H27N7OS
Molecular Weight437.57 g/mol
Exact Mass437.20
IUPAC Name3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
SMILESCc1nn(-c2ccccc2)c(CSc2nnc(N3CCOCC3)n2CC(C)C)c1C#N
InChIInChI=1S/C22H27N7OS/c1-16(2)14-28-21(27-9-11-30-12-10-27)24-25-22(28)31-15-20-19(13-23)17(3)26-29(20)18-7-5-4-6-8-18/h4-8,16H,9-12,14-15H2,1-3H3
InChIKeyHGILPGWWPXONRW-UHFFFAOYSA-N
XLogP3.43
TPSA84.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622859
3-methyl-1-phenyl-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrazole-4-carbonitrile
CID 24619016
3-methyl-1-phenyl-5-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile
CID 51110304
4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 55845814
3-methyl-5-(2-methylpropylsulfanylmethyl)-1-phenylpyrazole-4-carbonitrile
CID 55398727
5-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 17468155
4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 60604434
(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 9319603
3-methyl-1-phenyl-5-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]pyrazole-4-carbonitrile
CID 78812611
4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 60604449
4-[4-(2-methylpropyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 74637277
3-methyl-5-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
CID 27967242

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile (CID 35219918) is 3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile is Cc1nn(-c2ccccc2)c(CSc2nnc(N3CCOCC3)n2CC(C)C)c1C#N.
What is the InChIKey of 3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is HGILPGWWPXONRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS/c1-16(2)14-28-21(27-9-11-30-12-10-27)24-25-22(28)31-15-20-19(13-23)17(3)26-29(20)18-7-5-4-6-8-18/h4-8,16H,9-12,14-15H2,1-3H3.
What are the key properties of 3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile?
3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 437.57 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 35219918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).