2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile

C11H18N6 — CID 114222636

IUPAC2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(c2cnnn2C)CC1
InChIInChI=1S/C11H18N6/c1-3-10(8-12)16-4-6-17(7-5-16)11-9-13-14-15(11)2/h9-10H,3-7H2,1-2H3
InChIKeyUCWCSUWYTJSIQU-UHFFFAOYSA-N
MW234.31 g/mol
LogP0.24
Rot. Bonds3

About 2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile

2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile (PubChem CID 114222636) has the molecular formula C11H18N6 and a molecular weight of 234.31 g/mol. Its IUPAC name is 2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile
PubChem CID114222636
Molecular FormulaC11H18N6
Molecular Weight234.31 g/mol
Exact Mass234.16
IUPAC Name2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(c2cnnn2C)CC1
InChIInChI=1S/C11H18N6/c1-3-10(8-12)16-4-6-17(7-5-16)11-9-13-14-15(11)2/h9-10H,3-7H2,1-2H3
InChIKeyUCWCSUWYTJSIQU-UHFFFAOYSA-N
XLogP0.24
TPSA60.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.31
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile (CID 114222636) is 2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(c2cnnn2C)CC1.
What is the InChIKey of 2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile?
The InChIKey is UCWCSUWYTJSIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6/c1-3-10(8-12)16-4-6-17(7-5-16)11-9-13-14-15(11)2/h9-10H,3-7H2,1-2H3.
What are the key properties of 2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile?
2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile has a molecular weight of 234.31 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyltriazol-4-yl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 114222636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).