1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile

C9H15N5 — CID 62950499

IUPAC1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(C)(C)NCCn1cnc(C#N)n1
InChIInChI=1S/C9H15N5/c1-9(2,3)12-4-5-14-7-11-8(6-10)13-14/h7,12H,4-5H2,1-3H3
InChIKeyCCFQPTHCORGNFG-UHFFFAOYSA-N
MW193.25 g/mol
LogP0.54
Rot. Bonds3

About 1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile

1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 62950499) has the molecular formula C9H15N5 and a molecular weight of 193.25 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID62950499
Molecular FormulaC9H15N5
Molecular Weight193.25 g/mol
Exact Mass193.13
IUPAC Name1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(C)(C)NCCn1cnc(C#N)n1
InChIInChI=1S/C9H15N5/c1-9(2,3)12-4-5-14-7-11-8(6-10)13-14/h7,12H,4-5H2,1-3H3
InChIKeyCCFQPTHCORGNFG-UHFFFAOYSA-N
XLogP0.54
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile (CID 62950499) is 1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile is CC(C)(C)NCCn1cnc(C#N)n1.
What is the InChIKey of 1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is CCFQPTHCORGNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5/c1-9(2,3)12-4-5-14-7-11-8(6-10)13-14/h7,12H,4-5H2,1-3H3.
What are the key properties of 1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 193.25 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)ethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62950499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).