5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride

C19H26Cl2N8O — CID 156887428

IUPAC5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4cnn(C)n4)cc3O)nn2)CCN1.Cl.Cl
InChIInChI=1S/C19H24N8O.2ClH/c1-12(2)17-11-27(7-6-20-17)19-21-9-16(23-24-19)14-5-4-13(8-18(14)28)15-10-22-26(3)25-15;;/h4-5,8-10,12,17,20,28H,6-7,11H2,1-3H3;2*1H/t17-;;/m1../s1
InChIKeyZWOCQIWLJHWTMB-ZEECNFPPSA-N
MW453.38 g/mol
LogP2.32
Rot. Bonds4

About 5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride

5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride (PubChem CID 156887428) has the molecular formula C19H26Cl2N8O and a molecular weight of 453.38 g/mol. Its IUPAC name is 5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride.

Molecular Properties

Compound Name5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride
PubChem CID156887428
Molecular FormulaC19H26Cl2N8O
Molecular Weight453.38 g/mol
Exact Mass452.16
IUPAC Name5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride
SMILESCC(C)[C@H]1CN(c2ncc(-c3ccc(-c4cnn(C)n4)cc3O)nn2)CCN1.Cl.Cl
InChIInChI=1S/C19H24N8O.2ClH/c1-12(2)17-11-27(7-6-20-17)19-21-9-16(23-24-19)14-5-4-13(8-18(14)28)15-10-22-26(3)25-15;;/h4-5,8-10,12,17,20,28H,6-7,11H2,1-3H3;2*1H/t17-;;/m1../s1
InChIKeyZWOCQIWLJHWTMB-ZEECNFPPSA-N
XLogP2.32
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-(6-methylpyrimidin-4-yl)-2-[3-(3-propan-2-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride
CID 156887348
5-(6-methylpyrazin-2-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887408
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
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-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenol
CID 156887364
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
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride
CID 167441409
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(2-methyltriazolo[4,5-b]pyridin-6-yl)phenol;dihydrochloride
CID 156887472
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methyl-2,3-dihydroimidazo[2,1-e]pyrazol-7-yl)phenol;dihydrochloride
CID 167441415
[3-hydroxy-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-pyrazolo[1,5-a]pyrimidin-3-ylphenyl] 2,2,2-trifluoroacetate
CID 156887488
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-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

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride?
The IUPAC name of 5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride (CID 156887428) is 5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride.
What is the SMILES notation for 5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride?
The canonical SMILES for 5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride is CC(C)[C@H]1CN(c2ncc(-c3ccc(-c4cnn(C)n4)cc3O)nn2)CCN1.Cl.Cl.
What is the InChIKey of 5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride?
The InChIKey is ZWOCQIWLJHWTMB-ZEECNFPPSA-N. The full InChI is InChI=1S/C19H24N8O.2ClH/c1-12(2)17-11-27(7-6-20-17)19-21-9-16(23-24-19)14-5-4-13(8-18(14)28)15-10-22-26(3)25-15;;/h4-5,8-10,12,17,20,28H,6-7,11H2,1-3H3;2*1H/t17-;;/m1../s1.
What are the key properties of 5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride?
5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride has a molecular weight of 453.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyltriazol-4-yl)-2-[3-[(3S)-3-propan-2-ylpiperazin-1-yl]-1,2,4-triazin-6-yl]phenol;dihydrochloride is sourced from PubChem (CID 156887428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).