2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile

C11H11N5 — CID 107504728

IUPAC2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCc1cc(-c2n[nH]c(CC#N)n2)cc(C)n1
InChIInChI=1S/C11H11N5/c1-7-5-9(6-8(2)13-7)11-14-10(3-4-12)15-16-11/h5-6H,3H2,1-2H3,(H,14,15,16)
InChIKeySUVWYPPDEYQUMS-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.55
Rot. Bonds2

About 2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile

2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile (PubChem CID 107504728) has the molecular formula C11H11N5 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile
PubChem CID107504728
Molecular FormulaC11H11N5
Molecular Weight213.24 g/mol
Exact Mass213.10
IUPAC Name2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile
SMILESCc1cc(-c2n[nH]c(CC#N)n2)cc(C)n1
InChIInChI=1S/C11H11N5/c1-7-5-9(6-8(2)13-7)11-14-10(3-4-12)15-16-11/h5-6H,3H2,1-2H3,(H,14,15,16)
InChIKeySUVWYPPDEYQUMS-UHFFFAOYSA-N
XLogP1.55
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile (CID 107504728) is 2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile is Cc1cc(-c2n[nH]c(CC#N)n2)cc(C)n1.
What is the InChIKey of 2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
The InChIKey is SUVWYPPDEYQUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5/c1-7-5-9(6-8(2)13-7)11-14-10(3-4-12)15-16-11/h5-6H,3H2,1-2H3,(H,14,15,16).
What are the key properties of 2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile?
2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile has a molecular weight of 213.24 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethyl-4-pyridinyl)-1H-1,2,4-triazol-5-yl]acetonitrile is sourced from PubChem (CID 107504728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).