1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile

C9H14N6 — CID 79085966

IUPAC1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile
SMILESCn1ncnc1CN1CCNCC1C#N
InChIInChI=1S/C9H14N6/c1-14-9(12-7-13-14)6-15-3-2-11-5-8(15)4-10/h7-8,11H,2-3,5-6H2,1H3
InChIKeyPCPVQFOAKBLJRI-UHFFFAOYSA-N
MW206.25 g/mol
LogP-0.89
Rot. Bonds2

About 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile

1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile (PubChem CID 79085966) has the molecular formula C9H14N6 and a molecular weight of 206.25 g/mol. Its IUPAC name is 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile
PubChem CID79085966
Molecular FormulaC9H14N6
Molecular Weight206.25 g/mol
Exact Mass206.13
IUPAC Name1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile
SMILESCn1ncnc1CN1CCNCC1C#N
InChIInChI=1S/C9H14N6/c1-14-9(12-7-13-14)6-15-3-2-11-5-8(15)4-10/h7-8,11H,2-3,5-6H2,1H3
InChIKeyPCPVQFOAKBLJRI-UHFFFAOYSA-N
XLogP-0.89
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile (CID 79085966) is 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile is Cn1ncnc1CN1CCNCC1C#N.
What is the InChIKey of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile?
The InChIKey is PCPVQFOAKBLJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6/c1-14-9(12-7-13-14)6-15-3-2-11-5-8(15)4-10/h7-8,11H,2-3,5-6H2,1H3.
What are the key properties of 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile?
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile has a molecular weight of 206.25 g/mol, XLogP of -0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).