N-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine

C13H17N7 — CID 62448371

IUPACN-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCn2nnc3ccccc32)nn1
InChIInChI=1S/C13H17N7/c1-2-14-9-11-10-19(17-15-11)7-8-20-13-6-4-3-5-12(13)16-18-20/h3-6,10,14H,2,7-9H2,1H3
InChIKeyPCXNKVDGBGNDOV-UHFFFAOYSA-N
MW271.33 g/mol
LogP0.83
Rot. Bonds6

About N-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine

N-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine (PubChem CID 62448371) has the molecular formula C13H17N7 and a molecular weight of 271.33 g/mol. Its IUPAC name is N-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine
PubChem CID62448371
Molecular FormulaC13H17N7
Molecular Weight271.33 g/mol
Exact Mass271.15
IUPAC NameN-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(CCn2nnc3ccccc32)nn1
InChIInChI=1S/C13H17N7/c1-2-14-9-11-10-19(17-15-11)7-8-20-13-6-4-3-5-12(13)16-18-20/h3-6,10,14H,2,7-9H2,1H3
InChIKeyPCXNKVDGBGNDOV-UHFFFAOYSA-N
XLogP0.83
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 66192535
N-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66191763
N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-N,2-dimethylaniline
CID 62436489
N-[[1-(2-propoxyethyl)triazol-4-yl]methyl]ethanamine
CID 62450786
N-[[5-(benzotriazol-1-ylmethyl)oxolan-2-yl]methyl]ethanamine
CID 62448559
N-[2-[4-(ethylaminomethyl)triazol-1-yl]ethyl]-N-methyl-2-pyridin-2-ylethanamine
CID 62417286
N-[[1-[2-(4,4,4-trifluorobutoxy)ethyl]triazol-4-yl]methyl]ethanamine
CID 82792791
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-tridecylbenzotriazole
CID 21059042
2-[4-(ethylaminomethyl)triazol-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylethanamine
CID 62436258
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine (CID 62448371) is N-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine is CCNCc1cn(CCn2nnc3ccccc32)nn1.
What is the InChIKey of N-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine?
The InChIKey is PCXNKVDGBGNDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7/c1-2-14-9-11-10-19(17-15-11)7-8-20-13-6-4-3-5-12(13)16-18-20/h3-6,10,14H,2,7-9H2,1H3.
What are the key properties of N-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine?
N-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine has a molecular weight of 271.33 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(benzotriazol-1-yl)ethyl]triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 62448371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).