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

C11H18N6 — CID 79085778

IUPAC1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile
SMILESCCCn1ncnc1CN1CCNCC1C#N
InChIInChI=1S/C11H18N6/c1-2-4-17-11(14-9-15-17)8-16-5-3-13-7-10(16)6-12/h9-10,13H,2-5,7-8H2,1H3
InChIKeyVCMWQDYDVAXHLY-UHFFFAOYSA-N
MW234.31 g/mol
LogP-0.01
Rot. Bonds4

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

1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile (PubChem CID 79085778) has the molecular formula C11H18N6 and a molecular weight of 234.31 g/mol. Its IUPAC name is 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile
PubChem CID79085778
Molecular FormulaC11H18N6
Molecular Weight234.31 g/mol
Exact Mass234.16
IUPAC Name1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile
SMILESCCCn1ncnc1CN1CCNCC1C#N
InChIInChI=1S/C11H18N6/c1-2-4-17-11(14-9-15-17)8-16-5-3-13-7-10(16)6-12/h9-10,13H,2-5,7-8H2,1H3
InChIKeyVCMWQDYDVAXHLY-UHFFFAOYSA-N
XLogP-0.01
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile (CID 79085778) is 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile is CCCn1ncnc1CN1CCNCC1C#N.
What is the InChIKey of 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile?
The InChIKey is VCMWQDYDVAXHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6/c1-2-4-17-11(14-9-15-17)8-16-5-3-13-7-10(16)6-12/h9-10,13H,2-5,7-8H2,1H3.
What are the key properties of 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile?
1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile has a molecular weight of 234.31 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).