2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone

C14H25N7O — CID 68683386

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
SMILESCN1CCC(N2CCN(C(=O)Cn3cnc(N)n3)CC2)CC1
InChIInChI=1S/C14H25N7O/c1-18-4-2-12(3-5-18)19-6-8-20(9-7-19)13(22)10-21-11-16-14(15)17-21/h11-12H,2-10H2,1H3,(H2,15,17)
InChIKeyGUMFLVBCDGFCQU-UHFFFAOYSA-N
MW307.40 g/mol
LogP-0.90
Rot. Bonds3

About 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone

2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 68683386) has the molecular formula C14H25N7O and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
PubChem CID68683386
Molecular FormulaC14H25N7O
Molecular Weight307.40 g/mol
Exact Mass307.21
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
SMILESCN1CCC(N2CCN(C(=O)Cn3cnc(N)n3)CC2)CC1
InChIInChI=1S/C14H25N7O/c1-18-4-2-12(3-5-18)19-6-8-20(9-7-19)13(22)10-21-11-16-14(15)17-21/h11-12H,2-10H2,1H3,(H2,15,17)
InChIKeyGUMFLVBCDGFCQU-UHFFFAOYSA-N
XLogP-0.90
TPSA83.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (CID 68683386) is 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is CN1CCC(N2CCN(C(=O)Cn3cnc(N)n3)CC2)CC1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is GUMFLVBCDGFCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N7O/c1-18-4-2-12(3-5-18)19-6-8-20(9-7-19)13(22)10-21-11-16-14(15)17-21/h11-12H,2-10H2,1H3,(H2,15,17).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 307.40 g/mol, XLogP of -0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 68683386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).