3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile

C14H17N5 — CID 107451407

IUPAC3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile
SMILESCC(C)(C)NCc1cnnn1-c1cccc(C#N)c1
InChIInChI=1S/C14H17N5/c1-14(2,3)16-9-13-10-17-18-19(13)12-6-4-5-11(7-12)8-15/h4-7,10,16H,9H2,1-3H3
InChIKeySBSYGZCQTARQBD-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.03
Rot. Bonds3

About 3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile

3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile (PubChem CID 107451407) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile
PubChem CID107451407
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile
SMILESCC(C)(C)NCc1cnnn1-c1cccc(C#N)c1
InChIInChI=1S/C14H17N5/c1-14(2,3)16-9-13-10-17-18-19(13)12-6-4-5-11(7-12)8-15/h4-7,10,16H,9H2,1-3H3
InChIKeySBSYGZCQTARQBD-UHFFFAOYSA-N
XLogP2.03
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3-cyanophenyl)triazol-4-yl]acetic acid
CID 43671541
N-[[3-(2,6-difluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451253
N-[[3-(4-ethylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451133
N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107623895
N-[[3-(2,3-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451264
N-[[3-(3-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 107451191
4-[5-(methylaminomethyl)triazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 107451687
4-methyl-3-[5-(propylaminomethyl)triazol-1-yl]benzonitrile
CID 107451569
3-(4-amino-5-methylpyrazol-1-yl)benzonitrile
CID 60867380
N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451783
4-[5-(2-phenylethyl)triazol-1-yl]benzonitrile
CID 102111737
N-methyl-1-(3-quinolin-6-yltriazol-4-yl)methanamine
CID 107451575

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile?
The IUPAC name of 3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile (CID 107451407) is 3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile?
The canonical SMILES for 3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile is CC(C)(C)NCc1cnnn1-c1cccc(C#N)c1.
What is the InChIKey of 3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile?
The InChIKey is SBSYGZCQTARQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-14(2,3)16-9-13-10-17-18-19(13)12-6-4-5-11(7-12)8-15/h4-7,10,16H,9H2,1-3H3.
What are the key properties of 3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile?
3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile is sourced from PubChem (CID 107451407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).