2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol

C7H14N4O2 — CID 130486345

IUPAC2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol
SMILESCn1nncc1NC(C)(CO)CO
InChIInChI=1S/C7H14N4O2/c1-7(4-12,5-13)9-6-3-8-10-11(6)2/h3,9,12-13H,4-5H2,1-2H3
InChIKeyBGKDJCVYSIHHPU-UHFFFAOYSA-N
MW186.22 g/mol
LogP-1.03
Rot. Bonds4

About 2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol

2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol (PubChem CID 130486345) has the molecular formula C7H14N4O2 and a molecular weight of 186.22 g/mol. Its IUPAC name is 2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol
PubChem CID130486345
Molecular FormulaC7H14N4O2
Molecular Weight186.22 g/mol
Exact Mass186.11
IUPAC Name2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol
SMILESCn1nncc1NC(C)(CO)CO
InChIInChI=1S/C7H14N4O2/c1-7(4-12,5-13)9-6-3-8-10-11(6)2/h3,9,12-13H,4-5H2,1-2H3
InChIKeyBGKDJCVYSIHHPU-UHFFFAOYSA-N
XLogP-1.03
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol?
The IUPAC name of 2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol (CID 130486345) is 2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol is Cn1nncc1NC(C)(CO)CO.
What is the InChIKey of 2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol?
The InChIKey is BGKDJCVYSIHHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2/c1-7(4-12,5-13)9-6-3-8-10-11(6)2/h3,9,12-13H,4-5H2,1-2H3.
What are the key properties of 2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol?
2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol has a molecular weight of 186.22 g/mol, XLogP of -1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-methyltriazol-4-yl)amino]propane-1,3-diol is sourced from PubChem (CID 130486345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).