3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine

C8H15N5O — CID 66277519

IUPAC3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCC2CCCCO2)n[nH]1
InChIInChI=1S/C8H15N5O/c9-7-11-8(13-12-7)10-5-6-3-1-2-4-14-6/h6H,1-5H2,(H4,9,10,11,12,13)
InChIKeyQGRRXNWTKYYAGB-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.37
Rot. Bonds3

About 3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66277519) has the molecular formula C8H15N5O and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID66277519
Molecular FormulaC8H15N5O
Molecular Weight197.24 g/mol
Exact Mass197.13
IUPAC Name3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NCC2CCCCO2)n[nH]1
InChIInChI=1S/C8H15N5O/c9-7-11-8(13-12-7)10-5-6-3-1-2-4-14-6/h6H,1-5H2,(H4,9,10,11,12,13)
InChIKeyQGRRXNWTKYYAGB-UHFFFAOYSA-N
XLogP0.37
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[(4-methylmorpholin-2-yl)methyl]-1H-1,2,4-triazole-3,5-diamine
CID 79071706
5,6-dimethyl-N-(oxan-2-ylmethyl)-1,2,4-triazin-3-amine
CID 114448388
4-cyclopentyl-N-(oxan-2-ylmethyl)pyrimidin-2-amine
CID 56869794
3-(oxolan-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 4257341
6-N-(oxan-2-ylmethyl)pyridine-2,3,6-triamine
CID 79825613
3-amino-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62792850
5-methyl-4-N-(oxan-2-ylmethyl)pyrimidine-2,4-diamine
CID 80815623
N-(oxan-2-ylmethyl)-1H-pyrazolo[5,4-b]pyridin-6-amine
CID 166385524
4,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 124585342
3-N-(2-bicyclo[2.2.1]heptanylmethyl)-1H-1,2,4-triazole-3,5-diamine
CID 66275388
3,5,6-trichloro-N-(oxan-2-ylmethyl)pyridin-2-amine
CID 102750819
N-(oxan-2-ylmethyl)-4,5-dihydro-1H-imidazol-2-amine
CID 115601377

Frequently Asked Questions

What is the IUPAC name of 3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine (CID 66277519) is 3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NCC2CCCCO2)n[nH]1.
What is the InChIKey of 3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is QGRRXNWTKYYAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O/c9-7-11-8(13-12-7)10-5-6-3-1-2-4-14-6/h6H,1-5H2,(H4,9,10,11,12,13).
What are the key properties of 3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 197.24 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(oxan-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66277519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).