3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one

C6H12N4O — CID 81488522

IUPAC3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(CN)n[nH]c1=O
InChIInChI=1S/C6H12N4O/c1-4(2)10-5(3-7)8-9-6(10)11/h4H,3,7H2,1-2H3,(H,9,11)
InChIKeySFUBNWLNIHYGNF-UHFFFAOYSA-N
MW156.19 g/mol
LogP-0.39
Rot. Bonds2

About 3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 81488522) has the molecular formula C6H12N4O and a molecular weight of 156.19 g/mol. Its IUPAC name is 3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID81488522
Molecular FormulaC6H12N4O
Molecular Weight156.19 g/mol
Exact Mass156.10
IUPAC Name3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(CN)n[nH]c1=O
InChIInChI=1S/C6H12N4O/c1-4(2)10-5(3-7)8-9-6(10)11/h4H,3,7H2,1-2H3,(H,9,11)
InChIKeySFUBNWLNIHYGNF-UHFFFAOYSA-N
XLogP-0.39
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 81488522) is 3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(CN)n[nH]c1=O.
What is the InChIKey of 3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is SFUBNWLNIHYGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O/c1-4(2)10-5(3-7)8-9-6(10)11/h4H,3,7H2,1-2H3,(H,9,11).
What are the key properties of 3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 156.19 g/mol, XLogP of -0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 81488522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).