1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea

C16H28N6O2 — CID 95126429

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea
SMILESCC(C)[C@@H](CNC(=O)NCc1nnc2n1CCC2)N1CCOCC1
InChIInChI=1S/C16H28N6O2/c1-12(2)13(21-6-8-24-9-7-21)10-17-16(23)18-11-15-20-19-14-4-3-5-22(14)15/h12-13H,3-11H2,1-2H3,(H2,17,18,23)/t13-/m1/s1
InChIKeyUFRPABBYXKUGFW-CYBMUJFWSA-N
MW336.44 g/mol
LogP0.38
Rot. Bonds6

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea (PubChem CID 95126429) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea
PubChem CID95126429
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea
SMILESCC(C)[C@@H](CNC(=O)NCc1nnc2n1CCC2)N1CCOCC1
InChIInChI=1S/C16H28N6O2/c1-12(2)13(21-6-8-24-9-7-21)10-17-16(23)18-11-15-20-19-14-4-3-5-22(14)15/h12-13H,3-11H2,1-2H3,(H2,17,18,23)/t13-/m1/s1
InChIKeyUFRPABBYXKUGFW-CYBMUJFWSA-N
XLogP0.38
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea with MolForge

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Related Compounds

2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)guanidine
CID 111020601
2-[[(2S)-3-methyl-2-morpholin-4-ylbutyl]carbamoylamino]propanediamide
CID 94187394
1-[(2R)-2-methoxy-2-phenylethyl]-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 94055420
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111020372
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111936290
1-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 94030106
1-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 94030105
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(1-pyridin-2-ylethyl)urea
CID 71895109
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 119142627
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 97076666
1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
CID 138016075

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea (CID 95126429) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea is CC(C)[C@@H](CNC(=O)NCc1nnc2n1CCC2)N1CCOCC1.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea?
The InChIKey is UFRPABBYXKUGFW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-12(2)13(21-6-8-24-9-7-21)10-17-16(23)18-11-15-20-19-14-4-3-5-22(14)15/h12-13H,3-11H2,1-2H3,(H2,17,18,23)/t13-/m1/s1.
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea has a molecular weight of 336.44 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea is sourced from PubChem (CID 95126429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).