3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol

C8H16N4O2 — CID 66168670

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol
SMILESCc1nnc(CNCC(O)CO)n1C
InChIInChI=1S/C8H16N4O2/c1-6-10-11-8(12(6)2)4-9-3-7(14)5-13/h7,9,13-14H,3-5H2,1-2H3
InChIKeyBNTZYWNQLRWILW-UHFFFAOYSA-N
MW200.24 g/mol
LogP-1.43
Rot. Bonds5

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol (PubChem CID 66168670) has the molecular formula C8H16N4O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol
PubChem CID66168670
Molecular FormulaC8H16N4O2
Molecular Weight200.24 g/mol
Exact Mass200.13
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol
SMILESCc1nnc(CNCC(O)CO)n1C
InChIInChI=1S/C8H16N4O2/c1-6-10-11-8(12(6)2)4-9-3-7(14)5-13/h7,9,13-14H,3-5H2,1-2H3
InChIKeyBNTZYWNQLRWILW-UHFFFAOYSA-N
XLogP-1.43
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol (CID 66168670) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol is Cc1nnc(CNCC(O)CO)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol?
The InChIKey is BNTZYWNQLRWILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2/c1-6-10-11-8(12(6)2)4-9-3-7(14)5-13/h7,9,13-14H,3-5H2,1-2H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol has a molecular weight of 200.24 g/mol, XLogP of -1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]propane-1,2-diol is sourced from PubChem (CID 66168670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).