3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol

C6H12N4O3 — CID 139416932

IUPAC3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol
SMILESOC(O)(O)CCNCc1cn[nH]n1
InChIInChI=1S/C6H12N4O3/c11-6(12,13)1-2-7-3-5-4-8-10-9-5/h4,7,11-13H,1-3H2,(H,8,9,10)
InChIKeySRIKICIXXITMQM-UHFFFAOYSA-N
MW188.19 g/mol
LogP-2.08
Rot. Bonds5

About 3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol

3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol (PubChem CID 139416932) has the molecular formula C6H12N4O3 and a molecular weight of 188.19 g/mol. Its IUPAC name is 3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol.

Molecular Properties

Compound Name3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol
PubChem CID139416932
Molecular FormulaC6H12N4O3
Molecular Weight188.19 g/mol
Exact Mass188.09
IUPAC Name3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol
SMILESOC(O)(O)CCNCc1cn[nH]n1
InChIInChI=1S/C6H12N4O3/c11-6(12,13)1-2-7-3-5-4-8-10-9-5/h4,7,11-13H,1-3H2,(H,8,9,10)
InChIKeySRIKICIXXITMQM-UHFFFAOYSA-N
XLogP-2.08
TPSA114.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 5-2.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-(2H-triazol-4-ylmethyl)propan-2-amine
CID 61317527
1-phenyl-N-(2H-triazol-4-ylmethyl)methanamine;hydrochloride
CID 86775451
1-(oxolan-2-yl)-N-(2H-triazol-4-ylmethyl)methanamine
CID 61318522
5-fluoro-N-(2H-triazol-4-ylmethyl)pyrimidin-2-amine
CID 131107522
(3aS,4S,6aR)-4-[(2H-triazol-4-ylmethylamino)methyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 130357955
(2S)-2-N-(2H-triazol-4-ylmethyl)propane-1,2-diamine
CID 104867727
N-methyl-3-(2H-triazol-4-yl)propan-1-amine
CID 146259067
N-(2H-triazol-4-ylmethyl)-1H-pyrazole-5-carboxamide
CID 130942246
6-[(3,3,3-trifluoropropylamino)methyl]pyridin-3-ol
CID 79793918
2H-triazol-4-ylmethylcarbamoyl pyrrolidine-1-carboperoxoate
CID 176952310
2-methyl-N-(2H-triazol-4-ylmethyl)thiolan-3-amine
CID 131002911
4-[5-(2H-triazol-4-yl)pentyl]piperidine
CID 86722723

Frequently Asked Questions

What is the IUPAC name of 3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol?
The IUPAC name of 3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol (CID 139416932) is 3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol.
What is the SMILES notation for 3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol?
The canonical SMILES for 3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol is OC(O)(O)CCNCc1cn[nH]n1.
What is the InChIKey of 3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol?
The InChIKey is SRIKICIXXITMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O3/c11-6(12,13)1-2-7-3-5-4-8-10-9-5/h4,7,11-13H,1-3H2,(H,8,9,10).
What are the key properties of 3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol?
3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol has a molecular weight of 188.19 g/mol, XLogP of -2.08, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-triazol-4-ylmethylamino)propane-1,1,1-triol is sourced from PubChem (CID 139416932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).