2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol

C19H24N8O — CID 139536424

IUPAC2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol
SMILESCC(C)(C)NC1CCN(c2ncc(-c3ccc(-n4nccn4)cc3O)nn2)C1
InChIInChI=1S/C19H24N8O/c1-19(2,3)23-13-6-9-26(12-13)18-20-11-16(24-25-18)15-5-4-14(10-17(15)28)27-21-7-8-22-27/h4-5,7-8,10-11,13,23,28H,6,9,12H2,1-3H3
InChIKeyCVMNWNYIMUPOLA-UHFFFAOYSA-N
MW380.46 g/mol
LogP1.79
Rot. Bonds4

About 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol

2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol (PubChem CID 139536424) has the molecular formula C19H24N8O and a molecular weight of 380.46 g/mol. Its IUPAC name is 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol.

Molecular Properties

Compound Name2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol
PubChem CID139536424
Molecular FormulaC19H24N8O
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol
SMILESCC(C)(C)NC1CCN(c2ncc(-c3ccc(-n4nccn4)cc3O)nn2)C1
InChIInChI=1S/C19H24N8O/c1-19(2,3)23-13-6-9-26(12-13)18-20-11-16(24-25-18)15-5-4-14(10-17(15)28)27-21-7-8-22-27/h4-5,7-8,10-11,13,23,28H,6,9,12H2,1-3H3
InChIKeyCVMNWNYIMUPOLA-UHFFFAOYSA-N
XLogP1.79
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536635
N-tert-butyl-1-[6-[2-methyl-4-(2H-triazol-4-yl)phenyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine
CID 139549123
6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536639
5-(4-fluoropyrazol-1-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;hydrochloride
CID 139536590
N-tert-butyl-1-[6-[6-methoxy-5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]-1,2,4-triazin-3-yl]pyrrolidin-3-amine
CID 167502452
2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol
CID 155772591
5-(6-methoxypyrimidin-4-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 139536414
2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536626
2-[6-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504178
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167504016
5-[4-[6-[(3R)-3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-3-hydroxyphenyl]-2-methylpyridazin-3-one
CID 167504145
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167504154

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol?
The IUPAC name of 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol (CID 139536424) is 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol.
What is the SMILES notation for 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol?
The canonical SMILES for 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol is CC(C)(C)NC1CCN(c2ncc(-c3ccc(-n4nccn4)cc3O)nn2)C1.
What is the InChIKey of 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol?
The InChIKey is CVMNWNYIMUPOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O/c1-19(2,3)23-13-6-9-26(12-13)18-20-11-16(24-25-18)15-5-4-14(10-17(15)28)27-21-7-8-22-27/h4-5,7-8,10-11,13,23,28H,6,9,12H2,1-3H3.
What are the key properties of 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol?
2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol has a molecular weight of 380.46 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol is sourced from PubChem (CID 139536424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).