6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one

C10H13N5O — CID 135787988

IUPAC6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one
SMILESCCC(N)c1nnc(-c2ccc[nH]2)[nH]c1=O
InChIInChI=1S/C10H13N5O/c1-2-6(11)8-10(16)13-9(15-14-8)7-4-3-5-12-7/h3-6,12H,2,11H2,1H3,(H,13,15,16)
InChIKeyGHMXEHVTJSWCFA-UHFFFAOYSA-N
MW219.25 g/mol
LogP0.57
Rot. Bonds3

About 6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one

6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one (PubChem CID 135787988) has the molecular formula C10H13N5O and a molecular weight of 219.25 g/mol. Its IUPAC name is 6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one
PubChem CID135787988
Molecular FormulaC10H13N5O
Molecular Weight219.25 g/mol
Exact Mass219.11
IUPAC Name6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one
SMILESCCC(N)c1nnc(-c2ccc[nH]2)[nH]c1=O
InChIInChI=1S/C10H13N5O/c1-2-6(11)8-10(16)13-9(15-14-8)7-4-3-5-12-7/h3-6,12H,2,11H2,1H3,(H,13,15,16)
InChIKeyGHMXEHVTJSWCFA-UHFFFAOYSA-N
XLogP0.57
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methyl-3-(2-pyridinyl)-1,2,4-triazin-5(2H)-one
CID 135441872
1-ethyl-6-methyl-3-(1H-pyrrol-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione
CID 4673464
(5Z,8Z,11Z,14Z)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]icosa-5,8,11,14-tetraenamide
CID 10157610
1-butyl-6-methyl-5,7-dioxo-3-(1H-pyrrol-2-yl)-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine 4-oxide
CID 135966001
1-ethyl-6-methyl-5,7-dioxo-3-(1H-pyrrol-2-yl)-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine 4-oxide
CID 136123408
Pyrrole, 2-((N-acetyl-N-ethylamino)methyl)-
CID 119986
2,2,5,5-tetramethyl-N-[3-(1H-pyrrol-2-ylmethylamino)propyl]-1H-pyrrole-3-carboxamide
CID 24845292
(S)-1-methyl-3-{[(2-pyridyl)methyl]amino}-2-pyrrolidinone
CID 95365710
2-[[methyl(propan-2-yl)amino]methyl]-9-(1H-pyrrole-2-carbonyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97390403
(z)-1-Ethyl-4-(2-pyrrolylmethylidene)-2-methyl-1h-imidazol-5(4h)one
CID 129707378
2-(1H-pyrrol-2-yl)acetamide
CID 14887622
(2S)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 22691355

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one (CID 135787988) is 6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one is CCC(N)c1nnc(-c2ccc[nH]2)[nH]c1=O.
What is the InChIKey of 6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one?
The InChIKey is GHMXEHVTJSWCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O/c1-2-6(11)8-10(16)13-9(15-14-8)7-4-3-5-12-7/h3-6,12H,2,11H2,1H3,(H,13,15,16).
What are the key properties of 6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one?
6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one has a molecular weight of 219.25 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminopropyl)-3-(1H-pyrrol-2-yl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135787988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).