2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol

C18H21N7OS — CID 139536614

IUPAC2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol
SMILESCC(C)N[C@H]1CCN(c2ncc(-c3ccc(-c4ncns4)cc3O)nn2)C1
InChIInChI=1S/C18H21N7OS/c1-11(2)22-13-5-6-25(9-13)18-19-8-15(23-24-18)14-4-3-12(7-16(14)26)17-20-10-21-27-17/h3-4,7-8,10-11,13,22,26H,5-6,9H2,1-2H3/t13-/m0/s1
InChIKeyQIZAXAOOLPPGKB-ZDUSSCGKSA-N
MW383.48 g/mol
LogP2.34
Rot. Bonds5

About 2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol

2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol (PubChem CID 139536614) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol.

Molecular Properties

Compound Name2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol
PubChem CID139536614
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC Name2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol
SMILESCC(C)N[C@H]1CCN(c2ncc(-c3ccc(-c4ncns4)cc3O)nn2)C1
InChIInChI=1S/C18H21N7OS/c1-11(2)22-13-5-6-25(9-13)18-19-8-15(23-24-18)14-4-3-12(7-16(14)26)17-20-10-21-27-17/h3-4,7-8,10-11,13,22,26H,5-6,9H2,1-2H3/t13-/m0/s1
InChIKeyQIZAXAOOLPPGKB-ZDUSSCGKSA-N
XLogP2.34
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol?
The IUPAC name of 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) is 2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol.
What is the SMILES notation for 2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol?
The canonical SMILES for 2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol is CC(C)N[C@H]1CCN(c2ncc(-c3ccc(-c4ncns4)cc3O)nn2)C1.
What is the InChIKey of 2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol?
The InChIKey is QIZAXAOOLPPGKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-11(2)22-13-5-6-25(9-13)18-19-8-15(23-24-18)14-4-3-12(7-16(14)26)17-20-10-21-27-17/h3-4,7-8,10-11,13,22,26H,5-6,9H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol?
2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol has a molecular weight of 383.48 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol is sourced from PubChem (CID 139536614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).