N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine

C16H22N4 — CID 66207271

IUPACN-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESCC(C)(C)c1ccc(-n2cc(CNC3CC3)nn2)cc1
InChIInChI=1S/C16H22N4/c1-16(2,3)12-4-8-15(9-5-12)20-11-14(18-19-20)10-17-13-6-7-13/h4-5,8-9,11,13,17H,6-7,10H2,1-3H3
InChIKeyQEBLZWWBCLQEII-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.82
Rot. Bonds4

About N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine

N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine (PubChem CID 66207271) has the molecular formula C16H22N4 and a molecular weight of 270.38 g/mol. Its IUPAC name is N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine
PubChem CID66207271
Molecular FormulaC16H22N4
Molecular Weight270.38 g/mol
Exact Mass270.18
IUPAC NameN-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESCC(C)(C)c1ccc(-n2cc(CNC3CC3)nn2)cc1
InChIInChI=1S/C16H22N4/c1-16(2,3)12-4-8-15(9-5-12)20-11-14(18-19-20)10-17-13-6-7-13/h4-5,8-9,11,13,17H,6-7,10H2,1-3H3
InChIKeyQEBLZWWBCLQEII-UHFFFAOYSA-N
XLogP2.82
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-iodophenyl)triazol-4-yl]-N-methylaniline
CID 16736644
N-[(1-benzyltriazol-4-yl)methyl]aniline
CID 16745947
4-Phenyl-1-[(1-phenyltriazol-4-yl)methyl]piperidine
CID 44419066
1-[4-[(S)-(benzylamino)-cyclohexylmethyl]triazol-1-yl]cyclopropane-1-carbonitrile
CID 69925414
1-[4-[(1S)-1-(benzylamino)-1-cyclohexylethyl]triazol-1-yl]cyclopropane-1-carbonitrile
CID 71452494
4-phenyl-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,2,3,6-tetrahydropyridine
CID 44412458
2-(1-(4-tert-butylphenyl)-1H-1,2,3-triazol-4-yl)-N-(pyridin-4-ylmethyl)aniline
CID 44565195
(R)-1-(2-fluorophenyl)-4-((S)-2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidin-1-yl)butan-2-amine
CID 45487925
3-Benzyl-4-dodecyl-1-(4-methylphenyl)triazol-1-ium bromide
CID 145988312
(2R)-4-(4-tert-butyltriazol-1-yl)-1-(2,4,5-trifluorophenyl)butan-2-amine
CID 149481187
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[(1-phenyltriazol-4-yl)methyl]cyclopropan-1-amine
CID 164612822
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropan-1-amine
CID 164613857

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine (CID 66207271) is N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine is CC(C)(C)c1ccc(-n2cc(CNC3CC3)nn2)cc1.
What is the InChIKey of N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is QEBLZWWBCLQEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4/c1-16(2,3)12-4-8-15(9-5-12)20-11-14(18-19-20)10-17-13-6-7-13/h4-5,8-9,11,13,17H,6-7,10H2,1-3H3.
What are the key properties of N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine?
N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 270.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-tert-butylphenyl)triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 66207271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).