1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile

C13H19N7 — CID 63072135

IUPAC1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile
SMILESCc1nn(C)c(-n2cnc(C#N)n2)c1CNCC(C)C
InChIInChI=1S/C13H19N7/c1-9(2)6-15-7-11-10(3)17-19(4)13(11)20-8-16-12(5-14)18-20/h8-9,15H,6-7H2,1-4H3
InChIKeyOSWIHOKPTHARQD-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.93
Rot. Bonds5

About 1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile

1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile (PubChem CID 63072135) has the molecular formula C13H19N7 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile
PubChem CID63072135
Molecular FormulaC13H19N7
Molecular Weight273.34 g/mol
Exact Mass273.17
IUPAC Name1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile
SMILESCc1nn(C)c(-n2cnc(C#N)n2)c1CNCC(C)C
InChIInChI=1S/C13H19N7/c1-9(2)6-15-7-11-10(3)17-19(4)13(11)20-8-16-12(5-14)18-20/h8-9,15H,6-7H2,1-4H3
InChIKeyOSWIHOKPTHARQD-UHFFFAOYSA-N
XLogP0.93
TPSA84.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile (CID 63072135) is 1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile is Cc1nn(C)c(-n2cnc(C#N)n2)c1CNCC(C)C.
What is the InChIKey of 1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is OSWIHOKPTHARQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7/c1-9(2)6-15-7-11-10(3)17-19(4)13(11)20-8-16-12(5-14)18-20/h8-9,15H,6-7H2,1-4H3.
What are the key properties of 1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile?
1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 273.34 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-5-yl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 63072135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).