4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine

C12H17N5O — CID 10037615

IUPAC4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccc(C)n1-c1nc(N2CCOCC2)n[nH]1
InChIInChI=1S/C12H17N5O/c1-9-3-4-10(2)17(9)12-13-11(14-15-12)16-5-7-18-8-6-16/h3-4H,5-8H2,1-2H3,(H,13,14,15)
InChIKeyHSALPTPBXXOJMZ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.05
Rot. Bonds2

About 4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine

4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine (PubChem CID 10037615) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine
PubChem CID10037615
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccc(C)n1-c1nc(N2CCOCC2)n[nH]1
InChIInChI=1S/C12H17N5O/c1-9-3-4-10(2)17(9)12-13-11(14-15-12)16-5-7-18-8-6-16/h3-4H,5-8H2,1-2H3,(H,13,14,15)
InChIKeyHSALPTPBXXOJMZ-UHFFFAOYSA-N
XLogP1.05
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-bromo-1H-1,2,4-triazol-3-yl)morpholine;hydrobromide
CID 110205704
4-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 162638224
4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine
CID 155915225
methyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate
CID 67294429
4-[5-(4-butylphenyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 157016401
4-(4,6-dimethyl-1,3,5-triazin-2-yl)morpholine;ethane
CID 159951324
4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine
CID 167793317
4-[5-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 157015654
(2R)-2-(1,3-benzodioxol-5-yl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one
CID 56593509
4-[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 167923037
4-[4-(5-fluoro-6-methyl-2-pyridinyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholine
CID 58507773
4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 162629868

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine (CID 10037615) is 4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine is Cc1ccc(C)n1-c1nc(N2CCOCC2)n[nH]1.
What is the InChIKey of 4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine?
The InChIKey is HSALPTPBXXOJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-9-3-4-10(2)17(9)12-13-11(14-15-12)16-5-7-18-8-6-16/h3-4H,5-8H2,1-2H3,(H,13,14,15).
What are the key properties of 4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine?
4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine has a molecular weight of 247.30 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 10037615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).