2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile

C20H21N7OS — CID 156887720

IUPAC2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4nc(C#N)cs4)cc3O)nn2)CCN1
InChIInChI=1S/C20H21N7OS/c1-12(2)17-10-27(6-5-22-17)20-23-9-16(25-26-20)15-4-3-13(7-18(15)28)19-24-14(8-21)11-29-19/h3-4,7,9,11-12,17,22,28H,5-6,10H2,1-2H3/t17-/m1/s1
InChIKeyMWUSFLDPYKGEOZ-QGZVFWFLSA-N
MW407.50 g/mol
LogP2.67
Rot. Bonds4

About 2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile

2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile (PubChem CID 156887720) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile
PubChem CID156887720
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4nc(C#N)cs4)cc3O)nn2)CCN1
InChIInChI=1S/C20H21N7OS/c1-12(2)17-10-27(6-5-22-17)20-23-9-16(25-26-20)15-4-3-13(7-18(15)28)19-24-14(8-21)11-29-19/h3-4,7,9,11-12,17,22,28H,5-6,10H2,1-2H3/t17-/m1/s1
InChIKeyMWUSFLDPYKGEOZ-QGZVFWFLSA-N
XLogP2.67
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol
CID 156887364
5-(6-methylpyrazin-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887408
5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride
CID 156887428
5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride
CID 156887348
5-(2,7-dimethylindazol-5-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887542
2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,2,4]triazolo[1,5-a]pyrazin-6-yl)phenol;dihydrochloride
CID 156887678
[2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl] 2,2,2-trifluoroacetate
CID 167441422
2-[3-[(3R,5S)-3-methyl-5-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-3-yl)phenol
CID 170043172
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride
CID 167441409
2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887525
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-[4-(methylamino)phenyl]phenol;dihydrochloride
CID 156887828
2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol
CID 139536614

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile (CID 156887720) is 2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile is CC(C)[C@H]1CN(c2ncc(-c3ccc(-c4nc(C#N)cs4)cc3O)nn2)CCN1.
What is the InChIKey of 2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile?
The InChIKey is MWUSFLDPYKGEOZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-12(2)17-10-27(6-5-22-17)20-23-9-16(25-26-20)15-4-3-13(7-18(15)28)19-24-14(8-21)11-29-19/h3-4,7,9,11-12,17,22,28H,5-6,10H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile?
2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile has a molecular weight of 407.50 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenyl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 156887720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).