3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol

C11H15N5O2 — CID 82210377

IUPAC3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol
SMILESNCc1nnn(CC(O)CO)c1-c1ccncc1
InChIInChI=1S/C11H15N5O2/c12-5-10-11(8-1-3-13-4-2-8)16(15-14-10)6-9(18)7-17/h1-4,9,17-18H,5-7,12H2
InChIKeySWAAZVHCYJKMRJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.85
Rot. Bonds5

About 3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol

3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol (PubChem CID 82210377) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol
PubChem CID82210377
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol
SMILESNCc1nnn(CC(O)CO)c1-c1ccncc1
InChIInChI=1S/C11H15N5O2/c12-5-10-11(8-1-3-13-4-2-8)16(15-14-10)6-9(18)7-17/h1-4,9,17-18H,5-7,12H2
InChIKeySWAAZVHCYJKMRJ-UHFFFAOYSA-N
XLogP-0.85
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol (CID 82210377) is 3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol is NCc1nnn(CC(O)CO)c1-c1ccncc1.
What is the InChIKey of 3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol?
The InChIKey is SWAAZVHCYJKMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c12-5-10-11(8-1-3-13-4-2-8)16(15-14-10)6-9(18)7-17/h1-4,9,17-18H,5-7,12H2.
What are the key properties of 3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol?
3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol has a molecular weight of 249.27 g/mol, XLogP of -0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 82210377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).