3-[(propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one

C6H12N4O — CID 135843071

IUPAC3-[(propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H12N4O/c1-4(2)7-3-5-8-6(11)10-9-5/h4,7H,3H2,1-2H3,(H2,8,9,10,11)
InChIKeyKVZNPXNCYDOKIE-UHFFFAOYSA-N
MW156.19 g/mol
LogP-0.40
Rot. Bonds3

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

3-[(propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135843071) has the molecular formula C6H12N4O and a molecular weight of 156.19 g/mol. Its IUPAC name is 3-[(propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135843071
Molecular FormulaC6H12N4O
Molecular Weight156.19 g/mol
Exact Mass156.10
IUPAC Name3-[(propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCC(C)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C6H12N4O/c1-4(2)7-3-5-8-6(11)10-9-5/h4,7H,3H2,1-2H3,(H2,8,9,10,11)
InChIKeyKVZNPXNCYDOKIE-UHFFFAOYSA-N
XLogP-0.40
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[(propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135843071) is 3-[(propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one is CC(C)NCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[(propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is KVZNPXNCYDOKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O/c1-4(2)7-3-5-8-6(11)10-9-5/h4,7H,3H2,1-2H3,(H2,8,9,10,11).
What are the key properties of 3-[(propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[(propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 156.19 g/mol, XLogP of -0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(propan-2-ylamino)methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135843071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).