5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine

C12H21N5O — CID 112944587

IUPAC5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)Nc1cnnc(NCC2CCCO2)n1
InChIInChI=1S/C12H21N5O/c1-12(2,3)16-10-8-14-17-11(15-10)13-7-9-5-4-6-18-9/h8-9H,4-7H2,1-3H3,(H2,13,15,16,17)
InChIKeyOLSUKTAGHIGIHD-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.67
Rot. Bonds4

About 5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine

5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112944587) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112944587
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCC(C)(C)Nc1cnnc(NCC2CCCO2)n1
InChIInChI=1S/C12H21N5O/c1-12(2,3)16-10-8-14-17-11(15-10)13-7-9-5-4-6-18-9/h8-9H,4-7H2,1-3H3,(H2,13,15,16,17)
InChIKeyOLSUKTAGHIGIHD-UHFFFAOYSA-N
XLogP1.67
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-(4-chlorophenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944629
5-N-(2-ethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944614
5-N-(2,6-diethylphenyl)-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944621
3-N-[3-(dimethylamino)propyl]-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944346
5-N-[(2-chlorophenyl)methyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944542
3-N-(2-methylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944420
5-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944687
5-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944667
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944669
3-N-(4-ethylphenyl)-5-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944433
5-N-(oxolan-2-ylmethyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944366
methyl 2-[[3-(oxolan-2-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112944658

Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112944587) is 5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is CC(C)(C)Nc1cnnc(NCC2CCCO2)n1.
What is the InChIKey of 5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is OLSUKTAGHIGIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-12(2,3)16-10-8-14-17-11(15-10)13-7-9-5-4-6-18-9/h8-9H,4-7H2,1-3H3,(H2,13,15,16,17).
What are the key properties of 5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine?
5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 251.33 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112944587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).