3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one

C6H13N5O — CID 136965068

IUPAC3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(CCCN)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H13N5O/c1-11(4-2-3-7)5-8-6(12)10-9-5/h2-4,7H2,1H3,(H2,8,9,10,12)
InChIKeyRFSTWXWINGFYBC-UHFFFAOYSA-N
MW171.20 g/mol
LogP-1.12
Rot. Bonds4

About 3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136965068) has the molecular formula C6H13N5O and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136965068
Molecular FormulaC6H13N5O
Molecular Weight171.20 g/mol
Exact Mass171.11
IUPAC Name3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(CCCN)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H13N5O/c1-11(4-2-3-7)5-8-6(12)10-9-5/h2-4,7H2,1H3,(H2,8,9,10,12)
InChIKeyRFSTWXWINGFYBC-UHFFFAOYSA-N
XLogP-1.12
TPSA90.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one (CID 136965068) is 3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one is CN(CCCN)c1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is RFSTWXWINGFYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N5O/c1-11(4-2-3-7)5-8-6(12)10-9-5/h2-4,7H2,1H3,(H2,8,9,10,12).
What are the key properties of 3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 171.20 g/mol, XLogP of -1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-aminopropyl(methyl)amino]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136965068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).