3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol

C8H17N5O — CID 66274745

IUPAC3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1n[nH]c(N)n1
InChIInChI=1S/C8H17N5O/c1-3-8(14,4-2)5-10-7-11-6(9)12-13-7/h14H,3-5H2,1-2H3,(H4,9,10,11,12,13)
InChIKeyVTWDLYDANNBAAW-UHFFFAOYSA-N
MW199.26 g/mol
LogP0.35
Rot. Bonds5

About 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol

3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol (PubChem CID 66274745) has the molecular formula C8H17N5O and a molecular weight of 199.26 g/mol. Its IUPAC name is 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol
PubChem CID66274745
Molecular FormulaC8H17N5O
Molecular Weight199.26 g/mol
Exact Mass199.14
IUPAC Name3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1n[nH]c(N)n1
InChIInChI=1S/C8H17N5O/c1-3-8(14,4-2)5-10-7-11-6(9)12-13-7/h14H,3-5H2,1-2H3,(H4,9,10,11,12,13)
InChIKeyVTWDLYDANNBAAW-UHFFFAOYSA-N
XLogP0.35
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol?
The IUPAC name of 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol (CID 66274745) is 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol?
The canonical SMILES for 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol is CCC(O)(CC)CNc1n[nH]c(N)n1.
What is the InChIKey of 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol?
The InChIKey is VTWDLYDANNBAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O/c1-3-8(14,4-2)5-10-7-11-6(9)12-13-7/h14H,3-5H2,1-2H3,(H4,9,10,11,12,13).
What are the key properties of 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol?
3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol has a molecular weight of 199.26 g/mol, XLogP of 0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]pentan-3-ol is sourced from PubChem (CID 66274745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).