3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile

C10H17N5 — CID 103398646

IUPAC3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile
SMILESCC(C)(C)n1cc(CNCCC#N)nn1
InChIInChI=1S/C10H17N5/c1-10(2,3)15-8-9(13-14-15)7-12-6-4-5-11/h8,12H,4,6-7H2,1-3H3
InChIKeyLIEDNJGJIKYKDU-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.04
Rot. Bonds4

About 3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile

3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile (PubChem CID 103398646) has the molecular formula C10H17N5 and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile
PubChem CID103398646
Molecular FormulaC10H17N5
Molecular Weight207.28 g/mol
Exact Mass207.15
IUPAC Name3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile
SMILESCC(C)(C)n1cc(CNCCC#N)nn1
InChIInChI=1S/C10H17N5/c1-10(2,3)15-8-9(13-14-15)7-12-6-4-5-11/h8,12H,4,6-7H2,1-3H3
InChIKeyLIEDNJGJIKYKDU-UHFFFAOYSA-N
XLogP1.04
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(1-tert-butyltriazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103399091
N-[(1-tert-butyltriazol-4-yl)methyl]-3-methylsulfanylbutan-1-amine
CID 103399419
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpropan-2-amine
CID 103398443
N-[(1-tert-butyltriazol-4-yl)methyl]hydroxylamine
CID 103399314
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]propanenitrile
CID 66270547
N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylpropan-1-amine
CID 103398586
1-[(1-tert-butyltriazol-4-yl)methylamino]butan-2-ol
CID 103399417
N-[(1-tert-butyltriazol-4-yl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 103527111
N-[(1-tert-butyltriazol-4-yl)methyl]-3-phenylbutan-1-amine
CID 103399083
N-[(1-tert-butyltriazol-4-yl)methyl]-3,3-dimethylbut-1-en-2-amine
CID 161032604
N-[(1-tert-butyltriazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 103399092
N-[(1-tert-butyltriazol-4-yl)methyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 103399101

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile?
The IUPAC name of 3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile (CID 103398646) is 3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile?
The canonical SMILES for 3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile is CC(C)(C)n1cc(CNCCC#N)nn1.
What is the InChIKey of 3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile?
The InChIKey is LIEDNJGJIKYKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5/c1-10(2,3)15-8-9(13-14-15)7-12-6-4-5-11/h8,12H,4,6-7H2,1-3H3.
What are the key properties of 3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile?
3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile has a molecular weight of 207.28 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile is sourced from PubChem (CID 103398646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).