7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C9H13N5O2 — CID 66281918

IUPAC7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOCCCNc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C9H13N5O2/c1-16-4-2-3-10-7-5-8-12-13-9(15)14(8)6-11-7/h5-6,10H,2-4H2,1H3,(H,13,15)
InChIKeyUXBUCSICRDJMQA-UHFFFAOYSA-N
MW223.24 g/mol
LogP-0.13
Rot. Bonds5

About 7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66281918) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66281918
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOCCCNc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C9H13N5O2/c1-16-4-2-3-10-7-5-8-12-13-9(15)14(8)6-11-7/h5-6,10H,2-4H2,1H3,(H,13,15)
InChIKeyUXBUCSICRDJMQA-UHFFFAOYSA-N
XLogP-0.13
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(7-methyloctylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 107816333
7-(2-fluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 130504227
7-(ethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281523
N,N-dimethyl-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)amino]ethanesulfonamide
CID 106339179
7-(2-methylpropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66284455
7-[2-(1,2,4-oxadiazol-5-yl)ethylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 106403983
7-[2-(methylamino)ethoxy]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66284106
7-[(3-hydroxy-2-methylpropyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281743
7-(2-prop-2-ynylsulfanylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 106430614
7-[(1-chloro-4-methylpentan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 66281581
7-(2-pyrrolidin-2-ylethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 114794454
7-[[1-(chloromethyl)cyclopentyl]methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 115363669

Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66281918) is 7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COCCCNc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is UXBUCSICRDJMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-16-4-2-3-10-7-5-8-12-13-9(15)14(8)6-11-7/h5-6,10H,2-4H2,1H3,(H,13,15).
What are the key properties of 7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 223.24 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxypropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66281918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).