[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone

C12H22N6O — CID 80504283

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCCc1nc(C(=O)N2CCN(C)CC2CN)n[nH]1
InChIInChI=1S/C12H22N6O/c1-3-4-10-14-11(16-15-10)12(19)18-6-5-17(2)8-9(18)7-13/h9H,3-8,13H2,1-2H3,(H,14,15,16)
InChIKeyYBKLYPXZXDTQEC-UHFFFAOYSA-N
MW266.35 g/mol
LogP-0.53
Rot. Bonds4

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone (PubChem CID 80504283) has the molecular formula C12H22N6O and a molecular weight of 266.35 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone
PubChem CID80504283
Molecular FormulaC12H22N6O
Molecular Weight266.35 g/mol
Exact Mass266.19
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone
SMILESCCCc1nc(C(=O)N2CCN(C)CC2CN)n[nH]1
InChIInChI=1S/C12H22N6O/c1-3-4-10-14-11(16-15-10)12(19)18-6-5-17(2)8-9(18)7-13/h9H,3-8,13H2,1-2H3,(H,14,15,16)
InChIKeyYBKLYPXZXDTQEC-UHFFFAOYSA-N
XLogP-0.53
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone (CID 80504283) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone is CCCc1nc(C(=O)N2CCN(C)CC2CN)n[nH]1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone?
The InChIKey is YBKLYPXZXDTQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N6O/c1-3-4-10-14-11(16-15-10)12(19)18-6-5-17(2)8-9(18)7-13/h9H,3-8,13H2,1-2H3,(H,14,15,16).
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone has a molecular weight of 266.35 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-propyl-1H-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 80504283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).