(3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone

C9H15N5O — CID 122573948

IUPAC(3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
SMILESCC1(C)CN(C(=O)c2ncn[nH]2)CCN1
InChIInChI=1S/C9H15N5O/c1-9(2)5-14(4-3-11-9)8(15)7-10-6-12-13-7/h6,11H,3-5H2,1-2H3,(H,10,12,13)
InChIKeyQXBJCMVIGJKIMQ-UHFFFAOYSA-N
MW209.25 g/mol
LogP-0.37
Rot. Bonds1

About (3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone

(3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 122573948) has the molecular formula C9H15N5O and a molecular weight of 209.25 g/mol. Its IUPAC name is (3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name(3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID122573948
Molecular FormulaC9H15N5O
Molecular Weight209.25 g/mol
Exact Mass209.13
IUPAC Name(3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
SMILESCC1(C)CN(C(=O)c2ncn[nH]2)CCN1
InChIInChI=1S/C9H15N5O/c1-9(2)5-14(4-3-11-9)8(15)7-10-6-12-13-7/h6,11H,3-5H2,1-2H3,(H,10,12,13)
InChIKeyQXBJCMVIGJKIMQ-UHFFFAOYSA-N
XLogP-0.37
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of (3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone (CID 122573948) is (3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for (3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for (3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone is CC1(C)CN(C(=O)c2ncn[nH]2)CCN1.
What is the InChIKey of (3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is QXBJCMVIGJKIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O/c1-9(2)5-14(4-3-11-9)8(15)7-10-6-12-13-7/h6,11H,3-5H2,1-2H3,(H,10,12,13).
What are the key properties of (3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone?
(3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 209.25 g/mol, XLogP of -0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpiperazin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 122573948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).