4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol

C8H14N4O2 — CID 139026545

IUPAC4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol
SMILESNCc1nc(C2(O)CCOCC2)n[nH]1
InChIInChI=1S/C8H14N4O2/c9-5-6-10-7(12-11-6)8(13)1-3-14-4-2-8/h13H,1-5,9H2,(H,10,11,12)
InChIKeyRKMNXQDQBNIGNF-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.74
Rot. Bonds2

About 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol

4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol (PubChem CID 139026545) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol.

Molecular Properties

Compound Name4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol
PubChem CID139026545
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol
SMILESNCc1nc(C2(O)CCOCC2)n[nH]1
InChIInChI=1S/C8H14N4O2/c9-5-6-10-7(12-11-6)8(13)1-3-14-4-2-8/h13H,1-5,9H2,(H,10,11,12)
InChIKeyRKMNXQDQBNIGNF-UHFFFAOYSA-N
XLogP-0.74
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol?
The IUPAC name of 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol (CID 139026545) is 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol.
What is the SMILES notation for 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol?
The canonical SMILES for 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol is NCc1nc(C2(O)CCOCC2)n[nH]1.
What is the InChIKey of 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol?
The InChIKey is RKMNXQDQBNIGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c9-5-6-10-7(12-11-6)8(13)1-3-14-4-2-8/h13H,1-5,9H2,(H,10,11,12).
What are the key properties of 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol?
4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol has a molecular weight of 198.23 g/mol, XLogP of -0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]oxan-4-ol is sourced from PubChem (CID 139026545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).