N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

C14H19N5O3 — CID 56740631

IUPACN-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCCO[C@H]1COC[C@@H]1NC(=O)c1nnc2nc(C)cc(C)n12
InChIInChI=1S/C14H19N5O3/c1-4-22-11-7-21-6-10(11)16-13(20)12-17-18-14-15-8(2)5-9(3)19(12)14/h5,10-11H,4,6-7H2,1-3H3,(H,16,20)/t10-,11-/m0/s1
InChIKeyPOYGCEXESXQJGL-QWRGUYRKSA-N
MW305.34 g/mol
LogP0.27
Rot. Bonds4

About N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (PubChem CID 56740631) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
PubChem CID56740631
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC NameN-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCCO[C@H]1COC[C@@H]1NC(=O)c1nnc2nc(C)cc(C)n12
InChIInChI=1S/C14H19N5O3/c1-4-22-11-7-21-6-10(11)16-13(20)12-17-18-14-15-8(2)5-9(3)19(12)14/h5,10-11H,4,6-7H2,1-3H3,(H,16,20)/t10-,11-/m0/s1
InChIKeyPOYGCEXESXQJGL-QWRGUYRKSA-N
XLogP0.27
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (CID 56740631) is N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is CCO[C@H]1COC[C@@H]1NC(=O)c1nnc2nc(C)cc(C)n12.
What is the InChIKey of N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The InChIKey is POYGCEXESXQJGL-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-4-22-11-7-21-6-10(11)16-13(20)12-17-18-14-15-8(2)5-9(3)19(12)14/h5,10-11H,4,6-7H2,1-3H3,(H,16,20)/t10-,11-/m0/s1.
What are the key properties of N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide has a molecular weight of 305.34 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-ethoxyoxolan-3-yl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 56740631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).