2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol

C14H18N4O2 — CID 166393549

IUPAC2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol
SMILESOCC(CO)Cc1cn(-c2ccc3c(c2)NCC3)nn1
InChIInChI=1S/C14H18N4O2/c19-8-10(9-20)5-12-7-18(17-16-12)13-2-1-11-3-4-15-14(11)6-13/h1-2,6-7,10,15,19-20H,3-5,8-9H2
InChIKeyACZNDNZFDFZMGL-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.38
Rot. Bonds5

About 2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol

2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol (PubChem CID 166393549) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol
PubChem CID166393549
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol
SMILESOCC(CO)Cc1cn(-c2ccc3c(c2)NCC3)nn1
InChIInChI=1S/C14H18N4O2/c19-8-10(9-20)5-12-7-18(17-16-12)13-2-1-11-3-4-15-14(11)6-13/h1-2,6-7,10,15,19-20H,3-5,8-9H2
InChIKeyACZNDNZFDFZMGL-UHFFFAOYSA-N
XLogP0.38
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol?
The IUPAC name of 2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol (CID 166393549) is 2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol.
What is the SMILES notation for 2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol?
The canonical SMILES for 2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol is OCC(CO)Cc1cn(-c2ccc3c(c2)NCC3)nn1.
What is the InChIKey of 2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol?
The InChIKey is ACZNDNZFDFZMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c19-8-10(9-20)5-12-7-18(17-16-12)13-2-1-11-3-4-15-14(11)6-13/h1-2,6-7,10,15,19-20H,3-5,8-9H2.
What are the key properties of 2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol?
2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol has a molecular weight of 274.32 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dihydro-1H-indol-6-yl)triazol-4-yl]methyl]propane-1,3-diol is sourced from PubChem (CID 166393549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).