3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea

C17H25N7O2 — CID 167879491

IUPAC3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
SMILESC[C@H](NC(=O)N(C)C1CCCc2c1cnn2C)c1nnc2n1CCOC2
InChIInChI=1S/C17H25N7O2/c1-11(16-21-20-15-10-26-8-7-24(15)16)19-17(25)22(2)13-5-4-6-14-12(13)9-18-23(14)3/h9,11,13H,4-8,10H2,1-3H3,(H,19,25)/t11-,13?/m0/s1
InChIKeyRTMZZDUVNUVRGD-AMGKYWFPSA-N
MW359.43 g/mol
LogP1.32
Rot. Bonds3

About 3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea

3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea (PubChem CID 167879491) has the molecular formula C17H25N7O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea.

Molecular Properties

Compound Name3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
PubChem CID167879491
Molecular FormulaC17H25N7O2
Molecular Weight359.43 g/mol
Exact Mass359.21
IUPAC Name3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
SMILESC[C@H](NC(=O)N(C)C1CCCc2c1cnn2C)c1nnc2n1CCOC2
InChIInChI=1S/C17H25N7O2/c1-11(16-21-20-15-10-26-8-7-24(15)16)19-17(25)22(2)13-5-4-6-14-12(13)9-18-23(14)3/h9,11,13H,4-8,10H2,1-3H3,(H,19,25)/t11-,13?/m0/s1
InChIKeyRTMZZDUVNUVRGD-AMGKYWFPSA-N
XLogP1.32
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea?
The IUPAC name of 3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea (CID 167879491) is 3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea.
What is the SMILES notation for 3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea?
The canonical SMILES for 3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea is C[C@H](NC(=O)N(C)C1CCCc2c1cnn2C)c1nnc2n1CCOC2.
What is the InChIKey of 3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea?
The InChIKey is RTMZZDUVNUVRGD-AMGKYWFPSA-N. The full InChI is InChI=1S/C17H25N7O2/c1-11(16-21-20-15-10-26-8-7-24(15)16)19-17(25)22(2)13-5-4-6-14-12(13)9-18-23(14)3/h9,11,13H,4-8,10H2,1-3H3,(H,19,25)/t11-,13?/m0/s1.
What are the key properties of 3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea?
3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea has a molecular weight of 359.43 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-3-yl)ethyl]-1-methyl-1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea is sourced from PubChem (CID 167879491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).