oxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate

C15H19N5O3 — CID 121196023

IUPACoxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate
SMILESO=C(NCc1cn(-c2ccncc2)nn1)OCC1CCCCO1
InChIInChI=1S/C15H19N5O3/c21-15(23-11-14-3-1-2-8-22-14)17-9-12-10-20(19-18-12)13-4-6-16-7-5-13/h4-7,10,14H,1-3,8-9,11H2,(H,17,21)
InChIKeyCTCRHROBACVPSM-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.46
Rot. Bonds5

About oxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate

oxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate (PubChem CID 121196023) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is oxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Nameoxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate
PubChem CID121196023
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Nameoxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate
SMILESO=C(NCc1cn(-c2ccncc2)nn1)OCC1CCCCO1
InChIInChI=1S/C15H19N5O3/c21-15(23-11-14-3-1-2-8-22-14)17-9-12-10-20(19-18-12)13-4-6-16-7-5-13/h4-7,10,14H,1-3,8-9,11H2,(H,17,21)
InChIKeyCTCRHROBACVPSM-UHFFFAOYSA-N
XLogP1.46
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate?
The IUPAC name of oxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate (CID 121196023) is oxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate.
What is the SMILES notation for oxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate?
The canonical SMILES for oxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate is O=C(NCc1cn(-c2ccncc2)nn1)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate?
The InChIKey is CTCRHROBACVPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c21-15(23-11-14-3-1-2-8-22-14)17-9-12-10-20(19-18-12)13-4-6-16-7-5-13/h4-7,10,14H,1-3,8-9,11H2,(H,17,21).
What are the key properties of oxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate?
oxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate has a molecular weight of 317.35 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl N-[(1-pyridin-4-yltriazol-4-yl)methyl]carbamate is sourced from PubChem (CID 121196023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).