6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile

C11H14N4 — CID 21200990

IUPAC6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
SMILESCc1n[nH]c2c(C#N)c(C(C)(C)C)cn12
InChIInChI=1S/C11H14N4/c1-7-13-14-10-8(5-12)9(6-15(7)10)11(2,3)4/h6,14H,1-4H3
InChIKeyUJZFGAXCVXUVIS-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.14
Rot. Bonds

About 6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile

6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile (PubChem CID 21200990) has the molecular formula C11H14N4 and a molecular weight of 202.26 g/mol. Its IUPAC name is 6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
PubChem CID21200990
Molecular FormulaC11H14N4
Molecular Weight202.26 g/mol
Exact Mass202.12
IUPAC Name6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
SMILESCc1n[nH]c2c(C#N)c(C(C)(C)C)cn12
InChIInChI=1S/C11H14N4/c1-7-13-14-10-8(5-12)9(6-15(7)10)11(2,3)4/h6,14H,1-4H3
InChIKeyUJZFGAXCVXUVIS-UHFFFAOYSA-N
XLogP2.14
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile
CID 21200986
3-methyl-6-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile
CID 21200993
3,6,7-trimethyl-1H-pyrrolo[2,1-c][1,2,4]triazole
CID 22976801
2,6-di(propan-2-yl)-3H-pyrrolo[1,2-b][1,2,4]triazole
CID 58310194
3-phenyl-1H-pyrrolo[2,1-c][1,2,4]triazole-6,7-dicarbonitrile
CID 70888393
2-cyclohexyl-7-methyl-3H-pyrrolo[1,2-b][1,2,4]triazole-6-carbonitrile
CID 71088120
3,6-dicyclohexyl-7-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole
CID 145850034

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
The IUPAC name of 6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile (CID 21200990) is 6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile.
What is the SMILES notation for 6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
The canonical SMILES for 6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile is Cc1n[nH]c2c(C#N)c(C(C)(C)C)cn12.
What is the InChIKey of 6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
The InChIKey is UJZFGAXCVXUVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4/c1-7-13-14-10-8(5-12)9(6-15(7)10)11(2,3)4/h6,14H,1-4H3.
What are the key properties of 6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile?
6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile has a molecular weight of 202.26 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-methyl-1H-pyrrolo[2,1-c][1,2,4]triazole-7-carbonitrile is sourced from PubChem (CID 21200990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).