5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one

C7H14N4O — CID 147065116

IUPAC5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCCC(N)c1nn(C)c(=O)n1C
InChIInChI=1S/C7H14N4O/c1-4-5(8)6-9-11(3)7(12)10(6)2/h5H,4,8H2,1-3H3
InChIKeyBDYAHOPHLUMHKH-UHFFFAOYSA-N
MW170.22 g/mol
LogP-0.47
Rot. Bonds2

About 5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one

5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one (PubChem CID 147065116) has the molecular formula C7H14N4O and a molecular weight of 170.22 g/mol. Its IUPAC name is 5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one
PubChem CID147065116
Molecular FormulaC7H14N4O
Molecular Weight170.22 g/mol
Exact Mass170.12
IUPAC Name5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one
SMILESCCC(N)c1nn(C)c(=O)n1C
InChIInChI=1S/C7H14N4O/c1-4-5(8)6-9-11(3)7(12)10(6)2/h5H,4,8H2,1-3H3
InChIKeyBDYAHOPHLUMHKH-UHFFFAOYSA-N
XLogP-0.47
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-aminoethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 121553705
3-(1-aminopropyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102654950
3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655033
3-(1-aminopropyl)-4-methyl-1H-1,2,4-triazol-5-one
CID 102654945
4-methyl-3-[(propan-2-ylamino)methyl]-1H-1,2,4-triazol-5-one
CID 164585124
5-(Aminomethyl)-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 178109020
3-(aminomethyl)-1,4-dimethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 55284100
3-(1-aminoethyl)-4-butyl-1H-1,2,4-triazol-5-one
CID 81482013
3-(1-aminoethyl)-4-ethyl-1H-1,2,4-triazol-5-one
CID 81482165
3-(1-aminoethyl)-4-propyl-1H-1,2,4-triazol-5-one
CID 81488151
3-(1-aminoethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 81488380
3-(1-aminoethyl)-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 81488524

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The IUPAC name of 5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one (CID 147065116) is 5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one is CCC(N)c1nn(C)c(=O)n1C.
What is the InChIKey of 5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one?
The InChIKey is BDYAHOPHLUMHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O/c1-4-5(8)6-9-11(3)7(12)10(6)2/h5H,4,8H2,1-3H3.
What are the key properties of 5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one?
5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one has a molecular weight of 170.22 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminopropyl)-2,4-dimethyl-1,2,4-triazol-3-one is sourced from PubChem (CID 147065116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).