methyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate

C19H19BrN4O2 — CID 70218589

IUPACmethyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2ccc3c(nnn3CC3CC3)c2Br)c1
InChIInChI=1S/C19H19BrN4O2/c1-26-19(25)14-4-2-3-13(9-14)10-21-15-7-8-16-18(17(15)20)22-23-24(16)11-12-5-6-12/h2-4,7-9,12,21H,5-6,10-11H2,1H3
InChIKeyOTSRTMAFDOLWDU-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.00
Rot. Bonds6

About methyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate

methyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate (PubChem CID 70218589) has the molecular formula C19H19BrN4O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is methyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate
PubChem CID70218589
Molecular FormulaC19H19BrN4O2
Molecular Weight415.29 g/mol
Exact Mass414.07
IUPAC Namemethyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CNc2ccc3c(nnn3CC3CC3)c2Br)c1
InChIInChI=1S/C19H19BrN4O2/c1-26-19(25)14-4-2-3-13(9-14)10-21-15-7-8-16-18(17(15)20)22-23-24(16)11-12-5-6-12/h2-4,7-9,12,21H,5-6,10-11H2,1H3
InChIKeyOTSRTMAFDOLWDU-UHFFFAOYSA-N
XLogP4.00
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 5-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxypyridine-2-carboxylate
CID 50996715
methyl 2-[3-(cyclohexylmethyl)triazolo[4,5-c]pyridin-6-yl]pyridine-4-carboxylate
CID 135308157
1-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-pyridinyl]ethanone
CID 50996542
3-[4-chloro-1-(cyclopropylmethyl)benzotriazol-5-yl]-N,N-dimethylbenzamide
CID 70197367
5-(benzylamino)-4-bromo-2-(cyclopropylmethyl)pyridazin-3-one
CID 114432064
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
4-bromo-1-(cyclopropylmethyl)-5-(2,3-dimethoxypropoxy)benzotriazole
CID 67607136
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 3-(acetamidomethyl)benzoate
CID 20717921
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid
CID 175916102
methyl 3-[[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133493565

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate (CID 70218589) is methyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate is COC(=O)c1cccc(CNc2ccc3c(nnn3CC3CC3)c2Br)c1.
What is the InChIKey of methyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate?
The InChIKey is OTSRTMAFDOLWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O2/c1-26-19(25)14-4-2-3-13(9-14)10-21-15-7-8-16-18(17(15)20)22-23-24(16)11-12-5-6-12/h2-4,7-9,12,21H,5-6,10-11H2,1H3.
What are the key properties of methyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate?
methyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate has a molecular weight of 415.29 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]amino]methyl]benzoate is sourced from PubChem (CID 70218589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).