(3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine

C14H18ClN5O — CID 136585133

IUPAC(3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1Cc1cn(Cc2ccncc2Cl)nn1
InChIInChI=1S/C14H18ClN5O/c1-11-10-21-5-4-19(11)8-13-9-20(18-17-13)7-12-2-3-16-6-14(12)15/h2-3,6,9,11H,4-5,7-8,10H2,1H3/t11-/m1/s1
InChIKeyMVALYKUYCSTCMB-LLVKDONJSA-N
MW307.79 g/mol
LogP1.60
Rot. Bonds4

About (3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine

(3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine (PubChem CID 136585133) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is (3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine
PubChem CID136585133
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name(3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1Cc1cn(Cc2ccncc2Cl)nn1
InChIInChI=1S/C14H18ClN5O/c1-11-10-21-5-4-19(11)8-13-9-20(18-17-13)7-12-2-3-16-6-14(12)15/h2-3,6,9,11H,4-5,7-8,10H2,1H3/t11-/m1/s1
InChIKeyMVALYKUYCSTCMB-LLVKDONJSA-N
XLogP1.60
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine (CID 136585133) is (3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine is C[C@@H]1COCCN1Cc1cn(Cc2ccncc2Cl)nn1.
What is the InChIKey of (3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine?
The InChIKey is MVALYKUYCSTCMB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-11-10-21-5-4-19(11)8-13-9-20(18-17-13)7-12-2-3-16-6-14(12)15/h2-3,6,9,11H,4-5,7-8,10H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine?
(3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine has a molecular weight of 307.79 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[[1-[(3-chloro-4-pyridinyl)methyl]triazol-4-yl]methyl]-3-methylmorpholine is sourced from PubChem (CID 136585133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).