3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol

C15H20N4O2 — CID 168597290

IUPAC3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1cccc(-c2nnc3n2CCCC3)c1
InChIInChI=1S/C15H20N4O2/c20-10-13(21)9-16-12-5-3-4-11(8-12)15-18-17-14-6-1-2-7-19(14)15/h3-5,8,13,16,20-21H,1-2,6-7,9-10H2
InChIKeyBJAQNWILUVHQBK-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.05
Rot. Bonds5

About 3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol

3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol (PubChem CID 168597290) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol
PubChem CID168597290
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol
SMILESOCC(O)CNc1cccc(-c2nnc3n2CCCC3)c1
InChIInChI=1S/C15H20N4O2/c20-10-13(21)9-16-12-5-3-4-11(8-12)15-18-17-14-6-1-2-7-19(14)15/h3-5,8,13,16,20-21H,1-2,6-7,9-10H2
InChIKeyBJAQNWILUVHQBK-UHFFFAOYSA-N
XLogP1.05
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
N-[(1-ethyltriazol-4-yl)methyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
CID 136568833
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
3-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119266721
2-(2-methylpropylsulfonyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 86993479
4-ethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889057
3-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117149032
2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide;hydrochloride
CID 119266737
4-chloro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889079
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 24686603
2-(3,4-dichlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 7927552

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol?
The IUPAC name of 3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol (CID 168597290) is 3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol is OCC(O)CNc1cccc(-c2nnc3n2CCCC3)c1.
What is the InChIKey of 3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol?
The InChIKey is BJAQNWILUVHQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c20-10-13(21)9-16-12-5-3-4-11(8-12)15-18-17-14-6-1-2-7-19(14)15/h3-5,8,13,16,20-21H,1-2,6-7,9-10H2.
What are the key properties of 3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol?
3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol has a molecular weight of 288.35 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)anilino]propane-1,2-diol is sourced from PubChem (CID 168597290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).